N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine

C23H29N5 — CID 45242588

IUPACN-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
SMILESCC(C)c1ccc(NC2CCCN(Cc3cccn3-c3ncccn3)C2)cc1
InChIInChI=1S/C23H29N5/c1-18(2)19-8-10-20(11-9-19)26-21-6-3-14-27(16-21)17-22-7-4-15-28(22)23-24-12-5-13-25-23/h4-5,7-13,15,18,21,26H,3,6,14,16-17H2,1-2H3
InChIKeyWTVJCYMOOSLBFC-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.47
Rot. Bonds6

About N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine

N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine (PubChem CID 45242588) has the molecular formula C23H29N5 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
PubChem CID45242588
Molecular FormulaC23H29N5
Molecular Weight375.52 g/mol
Exact Mass375.24
IUPAC NameN-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
SMILESCC(C)c1ccc(NC2CCCN(Cc3cccn3-c3ncccn3)C2)cc1
InChIInChI=1S/C23H29N5/c1-18(2)19-8-10-20(11-9-19)26-21-6-3-14-27(16-21)17-22-7-4-15-28(22)23-24-12-5-13-25-23/h4-5,7-13,15,18,21,26H,3,6,14,16-17H2,1-2H3
InChIKeyWTVJCYMOOSLBFC-UHFFFAOYSA-N
XLogP4.47
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45227733
N-(3-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45223319
N-phenyl-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45244125
(3R)-N-(4-propan-2-ylphenyl)-1-(1H-pyrazol-5-ylmethyl)piperidin-3-amine
CID 42194213
(3S)-N-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
CID 42199390
N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
CID 45250511
2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45201583
(3R)-N-(3-fluorophenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
CID 42311344
5-methoxy-2-[[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methyl]-1H-pyridin-4-one
CID 95715011
N-(1-methylpyrazol-4-yl)-2-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]acetamide
CID 95719460
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide
CID 25373473
(3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-phenylpiperidin-3-amine
CID 124610098

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine?
The IUPAC name of N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine (CID 45242588) is N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine?
The canonical SMILES for N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine is CC(C)c1ccc(NC2CCCN(Cc3cccn3-c3ncccn3)C2)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine?
The InChIKey is WTVJCYMOOSLBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5/c1-18(2)19-8-10-20(11-9-19)26-21-6-3-14-27(16-21)17-22-7-4-15-28(22)23-24-12-5-13-25-23/h4-5,7-13,15,18,21,26H,3,6,14,16-17H2,1-2H3.
What are the key properties of N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine?
N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine has a molecular weight of 375.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 45242588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).