3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one

C30H36N6O2 — CID 66784636

IUPAC3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4cncnc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C30H36N6O2/c1-38-15-5-14-36-28-8-3-2-7-27(28)34-30(36)24-6-4-13-35(20-24)29(37)17-26(31)16-22-9-11-23(12-10-22)25-18-32-21-33-19-25/h2-3,7-12,18-19,21,24,26H,4-6,13-17,20,31H2,1H3
InChIKeyDHIWVCUJKBDSNV-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.20
Rot. Bonds10

About 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one

3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one (PubChem CID 66784636) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one
PubChem CID66784636
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4cncnc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C30H36N6O2/c1-38-15-5-14-36-28-8-3-2-7-27(28)34-30(36)24-6-4-13-35(20-24)29(37)17-26(31)16-22-9-11-23(12-10-22)25-18-32-21-33-19-25/h2-3,7-12,18-19,21,24,26H,4-6,13-17,20,31H2,1H3
InChIKeyDHIWVCUJKBDSNV-UHFFFAOYSA-N
XLogP4.20
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Acalabrutinib
CID 71226662
4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
7,8-Dimethyl-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10453303
1H-Benzimidazole-2-carboxamide, N-[3-[[6-(4,5-dihydro-1H-imidazol-2-yl)-3-pyridinyl]amino]-3-oxopropyl]-1-(phenylmethyl)-
CID 25105469
(2S)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylpropanamide
CID 44431995
US9718828, Example, 398
CID 71225940
US9718828, Example, 397
CID 71226110
(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
CID 71226207
US9718828, Example, 486
CID 71226521
US9718828, Example, 395
CID 71226620
US9718828, Example, 480
CID 71226635
US9718828, Example, 416
CID 71227158

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
The IUPAC name of 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one (CID 66784636) is 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4cncnc4)cc3)C2)nc2ccccc21.
What is the InChIKey of 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
The InChIKey is DHIWVCUJKBDSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-38-15-5-14-36-28-8-3-2-7-27(28)34-30(36)24-6-4-13-35(20-24)29(37)17-26(31)16-22-9-11-23(12-10-22)25-18-32-21-33-19-25/h2-3,7-12,18-19,21,24,26H,4-6,13-17,20,31H2,1H3.
What are the key properties of 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one has a molecular weight of 512.66 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one is sourced from PubChem (CID 66784636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).