N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide

C30H35N5O2 — CID 54498287

IUPACN-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1CN1CCC(CCC(=O)c2ccc(Nc3ncnc4c3CCC4)cc2)CC1
InChIInChI=1S/C30H35N5O2/c1-21(36)33-27-7-3-2-5-24(27)19-35-17-15-22(16-18-35)9-14-29(37)23-10-12-25(13-11-23)34-30-26-6-4-8-28(26)31-20-32-30/h2-3,5,7,10-13,20,22H,4,6,8-9,14-19H2,1H3,(H,33,36)(H,31,32,34)
InChIKeyYAQORCGKAXBTND-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.54
Rot. Bonds9

About N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide

N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide (PubChem CID 54498287) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide
PubChem CID54498287
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC NameN-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1CN1CCC(CCC(=O)c2ccc(Nc3ncnc4c3CCC4)cc2)CC1
InChIInChI=1S/C30H35N5O2/c1-21(36)33-27-7-3-2-5-24(27)19-35-17-15-22(16-18-35)9-14-29(37)23-10-12-25(13-11-23)34-30-26-6-4-8-28(26)31-20-32-30/h2-3,5,7,10-13,20,22H,4,6,8-9,14-19H2,1H3,(H,33,36)(H,31,32,34)
InChIKeyYAQORCGKAXBTND-UHFFFAOYSA-N
XLogP5.54
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide (CID 54498287) is N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccccc1CN1CCC(CCC(=O)c2ccc(Nc3ncnc4c3CCC4)cc2)CC1.
What is the InChIKey of N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide?
The InChIKey is YAQORCGKAXBTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-21(36)33-27-7-3-2-5-24(27)19-35-17-15-22(16-18-35)9-14-29(37)23-10-12-25(13-11-23)34-30-26-6-4-8-28(26)31-20-32-30/h2-3,5,7,10-13,20,22H,4,6,8-9,14-19H2,1H3,(H,33,36)(H,31,32,34).
What are the key properties of N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide?
N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 497.64 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-oxopropyl]piperidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 54498287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).