1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide

C20H23Cl2N7O2S — CID 175992984

IUPAC1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide
SMILESCC(Nc1nc(N2CCN(C)CC2)nc2cnc(Cl)cc12)S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H23Cl2N7O2S/c1-13(32(30,31)27-15-5-3-14(21)4-6-15)24-19-16-11-18(22)23-12-17(16)25-20(26-19)29-9-7-28(2)8-10-29/h3-6,11-13,27H,7-10H2,1-2H3,(H,24,25,26)
InChIKeyMKLHMOIIMJKQSJ-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.28
Rot. Bonds6

About 1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide

1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide (PubChem CID 175992984) has the molecular formula C20H23Cl2N7O2S and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide.

Molecular Properties

Compound Name1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide
PubChem CID175992984
Molecular FormulaC20H23Cl2N7O2S
Molecular Weight496.42 g/mol
Exact Mass495.10
IUPAC Name1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide
SMILESCC(Nc1nc(N2CCN(C)CC2)nc2cnc(Cl)cc12)S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H23Cl2N7O2S/c1-13(32(30,31)27-15-5-3-14(21)4-6-15)24-19-16-11-18(22)23-12-17(16)25-20(26-19)29-9-7-28(2)8-10-29/h3-6,11-13,27H,7-10H2,1-2H3,(H,24,25,26)
InChIKeyMKLHMOIIMJKQSJ-UHFFFAOYSA-N
XLogP3.28
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylquinazolin-4-amine
CID 25178132
N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146309391
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide
CID 146309259
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide
CID 91029103
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide
CID 153396621
6-chloro-N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350557
6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
CID 146350496
N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide
CID 146309323
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylquinazolin-4-amine
CID 91966139
6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350677
2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 45379922
7-chloro-2-(4-methylpiperazin-1-yl)indeno[2,1-d]pyrimidin-9-one
CID 169095221

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide?
The IUPAC name of 1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide (CID 175992984) is 1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide.
What is the SMILES notation for 1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide?
The canonical SMILES for 1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide is CC(Nc1nc(N2CCN(C)CC2)nc2cnc(Cl)cc12)S(=O)(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide?
The InChIKey is MKLHMOIIMJKQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N7O2S/c1-13(32(30,31)27-15-5-3-14(21)4-6-15)24-19-16-11-18(22)23-12-17(16)25-20(26-19)29-9-7-28(2)8-10-29/h3-6,11-13,27H,7-10H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide?
1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide has a molecular weight of 496.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide is sourced from PubChem (CID 175992984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).