[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C29H38ClN5O3 — CID 159261413

IUPAC[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCC[C@H](C)Nc1nc(Cc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2c1C(Cl)=CC2
InChIInChI=1S/C29H38ClN5O3/c1-4-19(2)31-28-27-23(30)7-8-24(27)32-26(33-28)18-20-5-6-21(17-25(20)37-3)29(36)35-11-9-22(10-12-35)34-13-15-38-16-14-34/h5-7,17,19,22H,4,8-16,18H2,1-3H3,(H,31,32,33)/t19-/m0/s1
InChIKeyVIAXSINBDNRJOR-IBGZPJMESA-N
MW540.11 g/mol
LogP4.36
Rot. Bonds8

About [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 159261413) has the molecular formula C29H38ClN5O3 and a molecular weight of 540.11 g/mol. Its IUPAC name is [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID159261413
Molecular FormulaC29H38ClN5O3
Molecular Weight540.11 g/mol
Exact Mass539.27
IUPAC Name[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCC[C@H](C)Nc1nc(Cc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2c1C(Cl)=CC2
InChIInChI=1S/C29H38ClN5O3/c1-4-19(2)31-28-27-23(30)7-8-24(27)32-26(33-28)18-20-5-6-21(17-25(20)37-3)29(36)35-11-9-22(10-12-35)34-13-15-38-16-14-34/h5-7,17,19,22H,4,8-16,18H2,1-3H3,(H,31,32,33)/t19-/m0/s1
InChIKeyVIAXSINBDNRJOR-IBGZPJMESA-N
XLogP4.36
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.11
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 160761259
[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 148890116
[3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 159258768
[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 122490621
2-[[2-methoxy-4-(morpholine-4-carbonyl)phenyl]methyl]-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidine-5-carbonitrile
CID 158847229
[4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 162111192
(4-butan-2-yl-3-methoxyphenyl)-morpholin-4-ylmethanone
CID 153363407
[4-[4-(ethylamino)-7H-cyclopenta[b]pyridin-3-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 163478294
[6-(1-methoxybutan-2-ylamino)-3-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 56742699
methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
CID 159924916
methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
CID 158928345
[4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 146567998

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 159261413) is [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CC[C@H](C)Nc1nc(Cc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2c1C(Cl)=CC2.
What is the InChIKey of [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is VIAXSINBDNRJOR-IBGZPJMESA-N. The full InChI is InChI=1S/C29H38ClN5O3/c1-4-19(2)31-28-27-23(30)7-8-24(27)32-26(33-28)18-20-5-6-21(17-25(20)37-3)29(36)35-11-9-22(10-12-35)34-13-15-38-16-14-34/h5-7,17,19,22H,4,8-16,18H2,1-3H3,(H,31,32,33)/t19-/m0/s1.
What are the key properties of [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 540.11 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 159261413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).