N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine

C17H12ClN5 — CID 11957767

IUPACN-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine
SMILESClc1cccc(Nc2nccc(-c3ccnc4[nH]ccc34)n2)c1
InChIInChI=1S/C17H12ClN5/c18-11-2-1-3-12(10-11)22-17-21-9-6-15(23-17)13-4-7-19-16-14(13)5-8-20-16/h1-10H,(H,19,20)(H,21,22,23)
InChIKeyUTXDBEZUUWROPY-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.42
Rot. Bonds3

About N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine

N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine (PubChem CID 11957767) has the molecular formula C17H12ClN5 and a molecular weight of 321.77 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine
PubChem CID11957767
Molecular FormulaC17H12ClN5
Molecular Weight321.77 g/mol
Exact Mass321.08
IUPAC NameN-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine
SMILESClc1cccc(Nc2nccc(-c3ccnc4[nH]ccc34)n2)c1
InChIInChI=1S/C17H12ClN5/c18-11-2-1-3-12(10-11)22-17-21-9-6-15(23-17)13-4-7-19-16-14(13)5-8-20-16/h1-10H,(H,19,20)(H,21,22,23)
InChIKeyUTXDBEZUUWROPY-UHFFFAOYSA-N
XLogP4.42
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine (CID 11957767) is N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine is Clc1cccc(Nc2nccc(-c3ccnc4[nH]ccc34)n2)c1.
What is the InChIKey of N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine?
The InChIKey is UTXDBEZUUWROPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5/c18-11-2-1-3-12(10-11)22-17-21-9-6-15(23-17)13-4-7-19-16-14(13)5-8-20-16/h1-10H,(H,19,20)(H,21,22,23).
What are the key properties of N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine?
N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine has a molecular weight of 321.77 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 11957767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).