4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C17H19ClN6 — CID 155665954

IUPAC4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESN[C@H]1CCCN(c2nc(Nc3cccc(Cl)c3)nc3[nH]ccc23)C1
InChIInChI=1S/C17H19ClN6/c18-11-3-1-5-13(9-11)21-17-22-15-14(6-7-20-15)16(23-17)24-8-2-4-12(19)10-24/h1,3,5-7,9,12H,2,4,8,10,19H2,(H2,20,21,22,23)/t12-/m0/s1
InChIKeyWBSJHGWZDXJNNU-LBPRGKRZSA-N
MW342.83 g/mol
LogP3.28
Rot. Bonds3

About 4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155665954) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155665954
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESN[C@H]1CCCN(c2nc(Nc3cccc(Cl)c3)nc3[nH]ccc23)C1
InChIInChI=1S/C17H19ClN6/c18-11-3-1-5-13(9-11)21-17-22-15-14(6-7-20-15)16(23-17)24-8-2-4-12(19)10-24/h1,3,5-7,9,12H,2,4,8,10,19H2,(H2,20,21,22,23)/t12-/m0/s1
InChIKeyWBSJHGWZDXJNNU-LBPRGKRZSA-N
XLogP3.28
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155665954) is 4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is N[C@H]1CCCN(c2nc(Nc3cccc(Cl)c3)nc3[nH]ccc23)C1.
What is the InChIKey of 4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is WBSJHGWZDXJNNU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN6/c18-11-3-1-5-13(9-11)21-17-22-15-14(6-7-20-15)16(23-17)24-8-2-4-12(19)10-24/h1,3,5-7,9,12H,2,4,8,10,19H2,(H2,20,21,22,23)/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 342.83 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopiperidin-1-yl]-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155665954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).