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

C28H32ClN7O2 — CID 123540656

IUPAC7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one
SMILESCc1cncc(-c2ccc(-c3cccnc(NC4CCOC4)ncn(CCN4CCCC4)c3=O)c(Cl)c2)n1
InChIInChI=1S/C28H32ClN7O2/c1-20-16-30-17-26(33-20)21-6-7-23(25(29)15-21)24-5-4-9-31-28(34-22-8-14-38-18-22)32-19-36(27(24)37)13-12-35-10-2-3-11-35/h4-7,9,15-17,19,22H,2-3,8,10-14,18H2,1H3,(H,31,34)/b9-4-,24-5+,32-19+
InChIKeyXQSUSKMHXOQULE-ZKMRCRBYSA-N
MW534.06 g/mol
LogP4.15
Rot. Bonds7

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

7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one (PubChem CID 123540656) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one.

Molecular Properties

Compound Name7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one
PubChem CID123540656
Molecular FormulaC28H32ClN7O2
Molecular Weight534.06 g/mol
Exact Mass533.23
IUPAC Name7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one
SMILESCc1cncc(-c2ccc(-c3cccnc(NC4CCOC4)ncn(CCN4CCCC4)c3=O)c(Cl)c2)n1
InChIInChI=1S/C28H32ClN7O2/c1-20-16-30-17-26(33-20)21-6-7-23(25(29)15-21)24-5-4-9-31-28(34-22-8-14-38-18-22)32-19-36(27(24)37)13-12-35-10-2-3-11-35/h4-7,9,15-17,19,22H,2-3,8,10-14,18H2,1H3,(H,31,34)/b9-4-,24-5+,32-19+
InChIKeyXQSUSKMHXOQULE-ZKMRCRBYSA-N
XLogP4.15
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
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-(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
N-[(3S)-oxolan-3-yl]pyrimidin-2-amine
CID 175803601
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
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-5-methyl-4-pyrazin-2-ylphenyl)-8-ethyl-2-[[(3S)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 71558363
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one
CID 166170812
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-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180258

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one?
The IUPAC name of 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) is 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one?
The canonical SMILES for 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one is Cc1cncc(-c2ccc(-c3cccnc(NC4CCOC4)ncn(CCN4CCCC4)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-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one?
The InChIKey is XQSUSKMHXOQULE-ZKMRCRBYSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c1-20-16-30-17-26(33-20)21-6-7-23(25(29)15-21)24-5-4-9-31-28(34-22-8-14-38-18-22)32-19-36(27(24)37)13-12-35-10-2-3-11-35/h4-7,9,15-17,19,22H,2-3,8,10-14,18H2,1H3,(H,31,34)/b9-4-,24-5+,32-19+.
What are the key properties of 7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one?
7-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-5-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one has a molecular weight of 534.06 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 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-(2-pyrrolidin-1-ylethyl)-1,3,5-triazecin-6-one is sourced from PubChem (CID 123540656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).