[2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C30H33ClN6O2 — CID 53354352

IUPAC[2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1
InChIInChI=1S/C30H33ClN6O2/c1-3-27-25(7-4-21-5-9-28(32-2)33-19-21)29(35-20-34-27)22-6-8-24(26(31)18-22)30(38)37-12-10-23(11-13-37)36-14-16-39-17-15-36/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H,32,33)
InChIKeyLRSQBMMOLVJBMX-UHFFFAOYSA-N
MW545.09 g/mol
LogP4.13
Rot. Bonds5

About [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 53354352) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID53354352
Molecular FormulaC30H33ClN6O2
Molecular Weight545.09 g/mol
Exact Mass544.24
IUPAC Name[2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1
InChIInChI=1S/C30H33ClN6O2/c1-3-27-25(7-4-21-5-9-28(32-2)33-19-21)29(35-20-34-27)22-6-8-24(26(31)18-22)30(38)37-12-10-23(11-13-37)36-14-16-39-17-15-36/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H,32,33)
InChIKeyLRSQBMMOLVJBMX-UHFFFAOYSA-N
XLogP4.13
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.09
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 71557891
8-[(Trans-4-Aminocyclohexyl)methyl]-6-[2-chloro-4-(3-fluoro-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 162642759
3-(2,6-Dichlorophenyl)-1-methyl-7-{[3-(morpholin-4-yl)propyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328710
3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(morpholin-4-yl)butyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328711
2,6-Dichloro-N-{2-[(2-{[(2s)-1-Hydroxypropan-2-Yl]amino}-6-Methylpyrimidin-4-Yl)amino]pyridin-4-Yl}benzamide
CID 68672618
8-[(Trans-4-Aminocyclohexyl)methyl]-6-[2-Chloro-4-(6-Methylpyrazin-2-Yl)phenyl]-2-(Ethylamino)pyrido[2,3-D]pyrimidin-7(8h)-One
CID 90466181
8-[(Trans-5-Amino-1,3-Dioxan-2-Yl)methyl]-6-[2-Chloro-4-(6-Methylpyridin-2-Yl)phenyl]-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-One
CID 91664373
Preparation of n-(cyanomethyl)-4-(5-methyl-2-((4-(4-morpholinopiperidin-1-yl)phenyl)amino)pyrimidin-4-yl)benzamide
CID 117858546
4-[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 117858606
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 36
CID 5327883
2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide
CID 66550113
8-(4-Aminobutyl)-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 90467635

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 53354352) is [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1.
What is the InChIKey of [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is LRSQBMMOLVJBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c1-3-27-25(7-4-21-5-9-28(32-2)33-19-21)29(35-20-34-27)22-6-8-24(26(31)18-22)30(38)37-12-10-23(11-13-37)36-14-16-39-17-15-36/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H,32,33).
What are the key properties of [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 545.09 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 53354352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).