N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone — IUPAC name, SMILES, InChIKey & properties

Name: N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone

N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone (PubChem CID 162183941) has the molecular formula C95H122Cl8FN21O8S and a molecular weight of 2020.85 g/mol. Its IUPAC name is N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name	N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone
PubChem CID	162183941
Molecular Formula	C95H122Cl8FN21O8S
Molecular Weight	2020.85 g/mol
Exact Mass	2015.70
IUPAC Name	N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone
SMILES	Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(F)CC2)CC1.Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(NS(C)(=O)=O)CC2)CC1.Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@@H](O)C2)CC1.Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](O)C2)CC1
InChI	InChI=1S/C25H34Cl2N6O3S.C24H30Cl2FN5O.2C23H29Cl2N5O2/c1-17-23(29-16-30-24(17)28-10-5-18-3-4-21(26)22(27)15-18)25(34)33-13-8-20(9-14-33)32-11-6-19(7-12-32)31-37(2,35)36;1-16-22(24(33)32-12-7-19(8-13-32)31-10-5-18(27)6-11-31)29-15-30-23(16)28-9-4-17-2-3-20(25)21(26)14-17;21-15-21(23(32)29-9-5-17(6-10-29)30-11-7-18(31)13-30)27-14-28-22(15)26-8-4-16-2-3-19(24)20(25)12-16/h3-4,15-16,19-20,31H,5-14H2,1-2H3,(H,28,29,30);2-3,14-15,18-19H,4-13H2,1H3,(H,28,29,30);22-3,12,14,17-18,31H,4-11,13H2,1H3,(H,26,27,28)/t;;2*18-/m..10/s1
InChIKey	ZPKIQOQOUJDZGR-UORZGJIASA-N
XLogP	14.98
TPSA	332.07 Å²
H-Bond Donors	7
H-Bond Acceptors	24
Rotatable Bonds	26
Heavy Atoms	134
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.85
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Analyze N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone (CID 162183941) is N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone is Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(F)CC2)CC1.Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(NS(C)(=O)=O)CC2)CC1.Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@@H](O)C2)CC1.Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](O)C2)CC1.

What is the InChIKey of N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone?

The InChIKey is ZPKIQOQOUJDZGR-UORZGJIASA-N. The full InChI is InChI=1S/C25H34Cl2N6O3S.C24H30Cl2FN5O.2C23H29Cl2N5O2/c1-17-23(29-16-30-24(17)28-10-5-18-3-4-21(26)22(27)15-18)25(34)33-13-8-20(9-14-33)32-11-6-19(7-12-32)31-37(2,35)36;1-16-22(24(33)32-12-7-19(8-13-32)31-10-5-18(27)6-11-31)29-15-30-23(16)28-9-4-17-2-3-20(25)21(26)14-17;2*1-15-21(23(32)29-9-5-17(6-10-29)30-11-7-18(31)13-30)27-14-28-22(15)26-8-4-16-2-3-19(24)20(25)12-16/h3-4,15-16,19-20,31H,5-14H2,1-2H3,(H,28,29,30);2-3,14-15,18-19H,4-13H2,1H3,(H,28,29,30);2*2-3,12,14,17-18,31H,4-11,13H2,1H3,(H,26,27,28)/t;;2*18-/m..10/s1.

What are the key properties of N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone?

Where does this data come from?

All data for N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162183941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).