2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one

C26H29N5O3S — CID 164872863

IUPAC2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3[nH]c(=O)c(O[C@H]4CCOC4)cc23)c1
InChIInChI=1S/C26H29N5O3S/c1-15(23-10-18(14-35-23)20-7-5-4-6-17(20)12-27-3)28-24-21-11-22(34-19-8-9-33-13-19)26(32)31-25(21)30-16(2)29-24/h4-7,10-11,14-15,19,27H,8-9,12-13H2,1-3H3,(H2,28,29,30,31,32)/t15-,19+/m1/s1
InChIKeyLGIRIKZRHRUQQY-BEFAXECRSA-N
MW491.62 g/mol
LogP4.42
Rot. Bonds8

About 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one

2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164872863) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID164872863
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3[nH]c(=O)c(O[C@H]4CCOC4)cc23)c1
InChIInChI=1S/C26H29N5O3S/c1-15(23-10-18(14-35-23)20-7-5-4-6-17(20)12-27-3)28-24-21-11-22(34-19-8-9-33-13-19)26(32)31-25(21)30-16(2)29-24/h4-7,10-11,14-15,19,27H,8-9,12-13H2,1-3H3,(H2,28,29,30,31,32)/t15-,19+/m1/s1
InChIKeyLGIRIKZRHRUQQY-BEFAXECRSA-N
XLogP4.42
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate
CID 175455964
methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate
CID 165134783
6,7-dimethyl-N-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine
CID 159689013
1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
CID 175325004
6,7-dimethoxy-2-methyl-N-[1-[4-[2-(2-methylbutyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine;ethane
CID 156726428
3-[7-[1-[7-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyheptyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170679841
[4-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171504092
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine
CID 166889763
6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 170572691
6-fluoro-2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 146197378
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919064
6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
CID 135336448

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one (CID 164872863) is 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one is CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3[nH]c(=O)c(O[C@H]4CCOC4)cc23)c1.
What is the InChIKey of 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LGIRIKZRHRUQQY-BEFAXECRSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-15(23-10-18(14-35-23)20-7-5-4-6-17(20)12-27-3)28-24-21-11-22(34-19-8-9-33-13-19)26(32)31-25(21)30-16(2)29-24/h4-7,10-11,14-15,19,27H,8-9,12-13H2,1-3H3,(H2,28,29,30,31,32)/t15-,19+/m1/s1.
What are the key properties of 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one?
2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 491.62 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164872863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).