4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C21H25ClN6O2 — CID 68731425

IUPAC4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NCCC(O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(29)6-10-25-20(30)21(23)7-11-28(12-8-21)19-16-5-9-24-18(16)26-13-27-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,25,30)(H,24,26,27)
InChIKeyURBSAWVARMUHOP-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.15
Rot. Bonds6

About 4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 68731425) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID68731425
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NCCC(O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(29)6-10-25-20(30)21(23)7-11-28(12-8-21)19-16-5-9-24-18(16)26-13-27-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,25,30)(H,24,26,27)
InChIKeyURBSAWVARMUHOP-UHFFFAOYSA-N
XLogP2.15
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 68731425) is 4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)NCCC(O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is URBSAWVARMUHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(29)6-10-25-20(30)21(23)7-11-28(12-8-21)19-16-5-9-24-18(16)26-13-27-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,25,30)(H,24,26,27).
What are the key properties of 4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 68731425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).