N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C23H25FN8 — CID 166629041

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C23H25FN8/c1-2-31-8-10-32(11-9-31)15-16-5-6-20(26-12-16)29-23-28-14-19(24)21(30-23)18-13-27-22-17(18)4-3-7-25-22/h3-7,12-14H,2,8-11,15H2,1H3,(H,25,27)(H,26,28,29,30)
InChIKeyILCHKGHOAZIHFP-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.44
Rot. Bonds6

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 166629041) has the molecular formula C23H25FN8 and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID166629041
Molecular FormulaC23H25FN8
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C23H25FN8/c1-2-31-8-10-32(11-9-31)15-16-5-6-20(26-12-16)29-23-28-14-19(24)21(30-23)18-13-27-22-17(18)4-3-7-25-22/h3-7,12-14H,2,8-11,15H2,1H3,(H,25,27)(H,26,28,29,30)
InChIKeyILCHKGHOAZIHFP-UHFFFAOYSA-N
XLogP3.44
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 166629041) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is ILCHKGHOAZIHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8/c1-2-31-8-10-32(11-9-31)15-16-5-6-20(26-12-16)29-23-28-14-19(24)21(30-23)18-13-27-22-17(18)4-3-7-25-22/h3-7,12-14H,2,8-11,15H2,1H3,(H,25,27)(H,26,28,29,30).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 432.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166629041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).