N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H11FN8 — CID 155678823

IUPACN-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc2nc(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)[nH]c2c1
InChIInChI=1S/C16H11FN8/c17-8-1-2-10-11(5-8)23-16(22-10)13-12(6-21-25-13)24-15-9-3-4-18-14(9)19-7-20-15/h1-7H,(H,21,25)(H,22,23)(H2,18,19,20,24)
InChIKeyMHSHWBYEKHJWDP-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.11
Rot. Bonds3

About N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155678823) has the molecular formula C16H11FN8 and a molecular weight of 334.32 g/mol. Its IUPAC name is N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155678823
Molecular FormulaC16H11FN8
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC NameN-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc2nc(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)[nH]c2c1
InChIInChI=1S/C16H11FN8/c17-8-1-2-10-11(5-8)23-16(22-10)13-12(6-21-25-13)24-15-9-3-4-18-14(9)19-7-20-15/h1-7H,(H,21,25)(H,22,23)(H2,18,19,20,24)
InChIKeyMHSHWBYEKHJWDP-UHFFFAOYSA-N
XLogP3.11
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155678823) is N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Fc1ccc2nc(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)[nH]c2c1.
What is the InChIKey of N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MHSHWBYEKHJWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN8/c17-8-1-2-10-11(5-8)23-16(22-10)13-12(6-21-25-13)24-15-9-3-4-18-14(9)19-7-20-15/h1-7H,(H,21,25)(H,22,23)(H2,18,19,20,24).
What are the key properties of N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 334.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155678823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).