N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

C21H20FN7 — CID 146405561

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
SMILESFc1cncc(-c2nc3c(c(NCCc4nc5ccccc5[nH]4)n2)CCNC3)c1
InChIInChI=1S/C21H20FN7/c22-14-9-13(10-24-11-14)20-28-18-12-23-7-5-15(18)21(29-20)25-8-6-19-26-16-3-1-2-4-17(16)27-19/h1-4,9-11,23H,5-8,12H2,(H,26,27)(H,25,28,29)
InChIKeyXOLBWGPISVXYSG-UHFFFAOYSA-N
MW389.44 g/mol
LogP2.85
Rot. Bonds5

About N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146405561) has the molecular formula C21H20FN7 and a molecular weight of 389.44 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
PubChem CID146405561
Molecular FormulaC21H20FN7
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
SMILESFc1cncc(-c2nc3c(c(NCCc4nc5ccccc5[nH]4)n2)CCNC3)c1
InChIInChI=1S/C21H20FN7/c22-14-9-13(10-24-11-14)20-28-18-12-23-7-5-15(18)21(29-20)25-8-6-19-26-16-3-1-2-4-17(16)27-19/h1-4,9-11,23H,5-8,12H2,(H,26,27)(H,25,28,29)
InChIKeyXOLBWGPISVXYSG-UHFFFAOYSA-N
XLogP2.85
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 146405561) is N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is Fc1cncc(-c2nc3c(c(NCCc4nc5ccccc5[nH]4)n2)CCNC3)c1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is XOLBWGPISVXYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7/c22-14-9-13(10-24-11-14)20-28-18-12-23-7-5-15(18)21(29-20)25-8-6-19-26-16-3-1-2-4-17(16)27-19/h1-4,9-11,23H,5-8,12H2,(H,26,27)(H,25,28,29).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 389.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146405561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).