4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine

C20H25ClN6O2 — CID 172779000

IUPAC4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1.NC1(C(=O)O)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C12H15N5O2.C8H10ClN/c13-12(11(18)19)2-5-17(6-3-12)10-8-1-4-14-9(8)15-7-16-10;1-10-6-7-2-4-8(9)5-3-7/h1,4,7H,2-3,5-6,13H2,(H,18,19)(H,14,15,16);2-5,10H,6H2,1H3
InChIKeyNZQGNBYGZAIMRE-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.40
Rot. Bonds4

About 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine

4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine (PubChem CID 172779000) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine
PubChem CID172779000
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1.NC1(C(=O)O)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C12H15N5O2.C8H10ClN/c13-12(11(18)19)2-5-17(6-3-12)10-8-1-4-14-9(8)15-7-16-10;1-10-6-7-2-4-8(9)5-3-7/h1,4,7H,2-3,5-6,13H2,(H,18,19)(H,14,15,16);2-5,10H,6H2,1H3
InChIKeyNZQGNBYGZAIMRE-UHFFFAOYSA-N
XLogP2.40
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine?
The IUPAC name of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine (CID 172779000) is 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine.
What is the SMILES notation for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine?
The canonical SMILES for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine is CNCc1ccc(Cl)cc1.NC1(C(=O)O)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine?
The InChIKey is NZQGNBYGZAIMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2.C8H10ClN/c13-12(11(18)19)2-5-17(6-3-12)10-8-1-4-14-9(8)15-7-16-10;1-10-6-7-2-4-8(9)5-3-7/h1,4,7H,2-3,5-6,13H2,(H,18,19)(H,14,15,16);2-5,10H,6H2,1H3.
What are the key properties of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine?
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine has a molecular weight of 416.91 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;1-(4-chlorophenyl)-N-methylmethanamine is sourced from PubChem (CID 172779000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).