4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide

C22H26ClN5O2 — CID 160523142

IUPAC4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3c2C=CC3)CC1
InChIInChI=1S/C22H26ClN5O2/c23-16-6-4-15(5-7-16)18(8-13-29)27-21(30)22(24)9-11-28(12-10-22)20-17-2-1-3-19(17)25-14-26-20/h1-2,4-7,14,18,29H,3,8-13,24H2,(H,27,30)/t18-/m0/s1
InChIKeyQUNSPWPBWYPKMN-SFHVURJKSA-N
MW427.94 g/mol
LogP2.24
Rot. Bonds6

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 160523142) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID160523142
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3c2C=CC3)CC1
InChIInChI=1S/C22H26ClN5O2/c23-16-6-4-15(5-7-16)18(8-13-29)27-21(30)22(24)9-11-28(12-10-22)20-17-2-1-3-19(17)25-14-26-20/h1-2,4-7,14,18,29H,3,8-13,24H2,(H,27,30)/t18-/m0/s1
InChIKeyQUNSPWPBWYPKMN-SFHVURJKSA-N
XLogP2.24
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 160523142) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3c2C=CC3)CC1.
What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is QUNSPWPBWYPKMN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c23-16-6-4-15(5-7-16)18(8-13-29)27-21(30)22(24)9-11-28(12-10-22)20-17-2-1-3-19(17)25-14-26-20/h1-2,4-7,14,18,29H,3,8-13,24H2,(H,27,30)/t18-/m0/s1.
What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 160523142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).