N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C13H9ClN6 — CID 143767401

IUPACN-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1nc(Nc2ccc3nc[nH]c3c2)c2cc[nH]c2n1
InChIInChI=1S/C13H9ClN6/c14-13-19-11-8(3-4-15-11)12(20-13)18-7-1-2-9-10(5-7)17-6-16-9/h1-6H,(H,16,17)(H2,15,18,19,20)
InChIKeyNSEKNUABDBYVSS-UHFFFAOYSA-N
MW284.71 g/mol
LogP3.23
Rot. Bonds2

About N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 143767401) has the molecular formula C13H9ClN6 and a molecular weight of 284.71 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID143767401
Molecular FormulaC13H9ClN6
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC NameN-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1nc(Nc2ccc3nc[nH]c3c2)c2cc[nH]c2n1
InChIInChI=1S/C13H9ClN6/c14-13-19-11-8(3-4-15-11)12(20-13)18-7-1-2-9-10(5-7)17-6-16-9/h1-6H,(H,16,17)(H2,15,18,19,20)
InChIKeyNSEKNUABDBYVSS-UHFFFAOYSA-N
XLogP3.23
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(3H-benzimidazol-5-yl)-5-chloro-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 164610376
2-chloro-N-(1H-indazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 143767417
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
6-(3H-benzimidazol-5-ylamino)-1H-1,3,5-triazine-2,4-dione
CID 146541479
6-(2-chloro-6-methylpyrimidin-4-yl)-1H-benzimidazole
CID 116897384
6-(2-chloropyrimidin-4-yl)-1H-benzimidazole
CID 116904383
4-N-(3H-benzimidazol-5-yl)-6-N-methylpyrimidine-4,6-diamine
CID 115265409
2-chloro-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 89366731
2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 86210860
2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile
CID 14245677
3H-benzimidazol-5-ylcarbamothioic S-acid
CID 115169734
CID 162726025
CID 162726025

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 143767401) is N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1nc(Nc2ccc3nc[nH]c3c2)c2cc[nH]c2n1.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NSEKNUABDBYVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6/c14-13-19-11-8(3-4-15-11)12(20-13)18-7-1-2-9-10(5-7)17-6-16-9/h1-6H,(H,16,17)(H2,15,18,19,20).
What are the key properties of N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 284.71 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 143767401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).