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

C20H23ClN6O2 — CID 42602176

IUPAC4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NC(CO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H23ClN6O2/c21-14-3-1-13(2-4-14)16(11-28)26-19(29)20(22)6-9-27(10-7-20)18-15-5-8-23-17(15)24-12-25-18/h1-5,8,12,16,28H,6-7,9-11,22H2,(H,26,29)(H,23,24,25)
InChIKeyZVHIYNJZANDKEG-UHFFFAOYSA-N
MW414.90 g/mol
LogP1.76
Rot. Bonds5

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

4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 42602176) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID42602176
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NC(CO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H23ClN6O2/c21-14-3-1-13(2-4-14)16(11-28)26-19(29)20(22)6-9-27(10-7-20)18-15-5-8-23-17(15)24-12-25-18/h1-5,8,12,16,28H,6-7,9-11,22H2,(H,26,29)(H,23,24,25)
InChIKeyZVHIYNJZANDKEG-UHFFFAOYSA-N
XLogP1.76
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 42602176) is 4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)NC(CO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is ZVHIYNJZANDKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c21-14-3-1-13(2-4-14)16(11-28)26-19(29)20(22)6-9-27(10-7-20)18-15-5-8-23-17(15)24-12-25-18/h1-5,8,12,16,28H,6-7,9-11,22H2,(H,26,29)(H,23,24,25).
What are the key properties of 4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 414.90 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42602176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).