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

C19H21ClN6O — CID 45141812

IUPAC4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NCc2cccc(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H21ClN6O/c20-14-3-1-2-13(10-14)11-23-18(27)19(21)5-8-26(9-6-19)17-15-4-7-22-16(15)24-12-25-17/h1-4,7,10,12H,5-6,8-9,11,21H2,(H,23,27)(H,22,24,25)
InChIKeyZAKQHTHXPLCEAC-UHFFFAOYSA-N
MW384.87 g/mol
LogP2.23
Rot. Bonds4

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

4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 45141812) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is 4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID45141812
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NCc2cccc(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H21ClN6O/c20-14-3-1-2-13(10-14)11-23-18(27)19(21)5-8-26(9-6-19)17-15-4-7-22-16(15)24-12-25-17/h1-4,7,10,12H,5-6,8-9,11,21H2,(H,23,27)(H,22,24,25)
InChIKeyZAKQHTHXPLCEAC-UHFFFAOYSA-N
XLogP2.23
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 45141812) is 4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)NCc2cccc(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is ZAKQHTHXPLCEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O/c20-14-3-1-2-13(10-14)11-23-18(27)19(21)5-8-26(9-6-19)17-15-4-7-22-16(15)24-12-25-17/h1-4,7,10,12H,5-6,8-9,11,21H2,(H,23,27)(H,22,24,25).
What are the key properties of 4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 45141812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).