7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one

C27H30ClN7O2 — CID 123893914

IUPAC7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one
SMILESCc1cncc(-c2ccc(-c3cccnc(NC4CCOC4)ncn(C4CCNCC4)c3=O)c(Cl)c2)n1
InChIInChI=1S/C27H30ClN7O2/c1-18-14-30-15-25(33-18)19-4-5-22(24(28)13-19)23-3-2-9-31-27(34-20-8-12-37-16-20)32-17-35(26(23)36)21-6-10-29-11-7-21/h2-5,9,13-15,17,20-21,29H,6-8,10-12,16H2,1H3,(H,31,34)/b9-2-,23-3+,32-17+
InChIKeyZUNUJSCMLLTAIA-GIHBMQGASA-N
MW520.04 g/mol
LogP3.97
Rot. Bonds5

About 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one

7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one (PubChem CID 123893914) has the molecular formula C27H30ClN7O2 and a molecular weight of 520.04 g/mol. Its IUPAC name is 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one.

Molecular Properties

Compound Name7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one
PubChem CID123893914
Molecular FormulaC27H30ClN7O2
Molecular Weight520.04 g/mol
Exact Mass519.21
IUPAC Name7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one
SMILESCc1cncc(-c2ccc(-c3cccnc(NC4CCOC4)ncn(C4CCNCC4)c3=O)c(Cl)c2)n1
InChIInChI=1S/C27H30ClN7O2/c1-18-14-30-15-25(33-18)19-4-5-22(24(28)13-19)23-3-2-9-31-27(34-20-8-12-37-16-20)32-17-35(26(23)36)21-6-10-29-11-7-21/h2-5,9,13-15,17,20-21,29H,6-8,10-12,16H2,1H3,(H,31,34)/b9-2-,23-3+,32-17+
InChIKeyZUNUJSCMLLTAIA-GIHBMQGASA-N
XLogP3.97
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.04
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one
CID 123540656
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 71559274
8-(4-aminocyclohexyl)-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(cyclohexylamino)pyrido[2,3-d]pyrimidin-7-one
CID 71556934
6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 78110871
N-[(3S)-oxolan-3-yl]pyrimidin-2-amine
CID 175803601
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)-8-[(2-oxopiperidin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 127028470
6-[2-chloro-4-(5-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(3-methyl-2-pyridinyl)phenyl]-8-ethyl-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-pyridin-3-ylphenyl)-8-ethyl-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-pyridin-2-ylphenyl)-8-(2-methoxyethyl)-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159033242
3-azabicyclo[3.1.0]hexane;6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 144780038
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[(3-methyloxetan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 123751190
6-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 89474122
6-(2-chloro-5-methyl-4-pyrazin-2-ylphenyl)-8-ethyl-2-[[(3S)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 71558363
3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one
CID 123224282

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one?
The IUPAC name of 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one (CID 123893914) is 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one.
What is the SMILES notation for 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one?
The canonical SMILES for 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one is Cc1cncc(-c2ccc(-c3cccnc(NC4CCOC4)ncn(C4CCNCC4)c3=O)c(Cl)c2)n1.
What is the InChIKey of 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one?
The InChIKey is ZUNUJSCMLLTAIA-GIHBMQGASA-N. The full InChI is InChI=1S/C27H30ClN7O2/c1-18-14-30-15-25(33-18)19-4-5-22(24(28)13-19)23-3-2-9-31-27(34-20-8-12-37-16-20)32-17-35(26(23)36)21-6-10-29-11-7-21/h2-5,9,13-15,17,20-21,29H,6-8,10-12,16H2,1H3,(H,31,34)/b9-2-,23-3+,32-17+.
What are the key properties of 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one?
7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one has a molecular weight of 520.04 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-piperidin-4-yl-1,3,5-triazecin-6-one is sourced from PubChem (CID 123893914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).