[3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol

C29H34ClN5O4 — CID 143945521

IUPAC[3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCCOc1cc2cc(-c3c(C)nc(NCc4ccc(OC)c(Cl)c4)nc3NC3CCC(CO)C3)oc2c(C)n1
InChIInChI=1S/C29H34ClN5O4/c1-5-38-25-13-20-12-24(39-27(20)17(3)32-25)26-16(2)33-29(31-14-18-7-9-23(37-4)22(30)11-18)35-28(26)34-21-8-6-19(10-21)15-36/h7,9,11-13,19,21,36H,5-6,8,10,14-15H2,1-4H3,(H2,31,33,34,35)
InChIKeyUBNAIHMYIVDVAZ-UHFFFAOYSA-N
MW552.08 g/mol
LogP6.15
Rot. Bonds10

About [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol

[3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 143945521) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID143945521
Molecular FormulaC29H34ClN5O4
Molecular Weight552.08 g/mol
Exact Mass551.23
IUPAC Name[3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCCOc1cc2cc(-c3c(C)nc(NCc4ccc(OC)c(Cl)c4)nc3NC3CCC(CO)C3)oc2c(C)n1
InChIInChI=1S/C29H34ClN5O4/c1-5-38-25-13-20-12-24(39-27(20)17(3)32-25)26-16(2)33-29(31-14-18-7-9-23(37-4)22(30)11-18)35-28(26)34-21-8-6-19(10-21)15-36/h7,9,11-13,19,21,36H,5-6,8,10,14-15H2,1-4H3,(H2,31,33,34,35)
InChIKeyUBNAIHMYIVDVAZ-UHFFFAOYSA-N
XLogP6.15
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol with MolForge

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Related Compounds

(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
CID 70684259
ethane;2-[4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-7-methyl-6H-furo[2,3-c]pyridin-5-one
CID 143945558
N-[[4-[[2-(cyclopropylmethylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylmethanesulfonamide
CID 123894243
[3-[[2-[(4-methoxy-3-methylphenyl)methylamino]-6-methyl-5-[N-(4-methyl-3-pyridinyl)-C-propylcarbonimidoyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143946143
[3-[[2-(2,2-dimethylpropylamino)-5-[5-(methoxymethyl)furo[2,3-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143945889
(1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
CID 162322869
(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2-methyl-4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 122527725
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643925
5-[[6-chloro-2-(dimethylamino)-5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one
CID 91516382
methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate
CID 58863295
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643945

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol (CID 143945521) is [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol is CCOc1cc2cc(-c3c(C)nc(NCc4ccc(OC)c(Cl)c4)nc3NC3CCC(CO)C3)oc2c(C)n1.
What is the InChIKey of [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is UBNAIHMYIVDVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O4/c1-5-38-25-13-20-12-24(39-27(20)17(3)32-25)26-16(2)33-29(31-14-18-7-9-23(37-4)22(30)11-18)35-28(26)34-21-8-6-19(10-21)15-36/h7,9,11-13,19,21,36H,5-6,8,10,14-15H2,1-4H3,(H2,31,33,34,35).
What are the key properties of [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
[3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 552.08 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(3-chloro-4-methoxyphenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 143945521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).