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

C28H36ClN5O3 — CID 160761259

IUPAC[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCCCNc1nc(Cc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2c1C(Cl)=CC2
InChIInChI=1S/C28H36ClN5O3/c1-3-10-30-27-26-22(29)6-7-23(26)31-25(32-27)18-19-4-5-20(17-24(19)36-2)28(35)34-11-8-21(9-12-34)33-13-15-37-16-14-33/h4-6,17,21H,3,7-16,18H2,1-2H3,(H,30,31,32)
InChIKeyRYCFUOXVDPYRQW-UHFFFAOYSA-N
MW526.08 g/mol
LogP3.97
Rot. Bonds8

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

[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 160761259) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is [4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID160761259
Molecular FormulaC28H36ClN5O3
Molecular Weight526.08 g/mol
Exact Mass525.25
IUPAC Name[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCCCNc1nc(Cc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2c1C(Cl)=CC2
InChIInChI=1S/C28H36ClN5O3/c1-3-10-30-27-26-22(29)6-7-23(26)31-25(32-27)18-19-4-5-20(17-24(19)36-2)28(35)34-11-8-21(9-12-34)33-13-15-37-16-14-33/h4-6,17,21H,3,7-16,18H2,1-2H3,(H,30,31,32)
InChIKeyRYCFUOXVDPYRQW-UHFFFAOYSA-N
XLogP3.97
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.08
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[5-chloro-4-(propylamino)-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]-morpholin-4-ylmethanone
CID 148890116
[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
[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-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 162111192
2-[[2-methoxy-4-(morpholine-4-carbonyl)phenyl]methyl]-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidine-5-carbonitrile
CID 158847229
[4-[4-(ethylamino)-7H-cyclopenta[b]pyridin-3-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 163478294
[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
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-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
[4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 146567998
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 160761259) is [4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CCCNc1nc(Cc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2c1C(Cl)=CC2.
What is the InChIKey of [4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is RYCFUOXVDPYRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O3/c1-3-10-30-27-26-22(29)6-7-23(26)31-25(32-27)18-19-4-5-20(17-24(19)36-2)28(35)34-11-8-21(9-12-34)33-13-15-37-16-14-33/h4-6,17,21H,3,7-16,18H2,1-2H3,(H,30,31,32).
What are the key properties of [4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 526.08 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 160761259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).