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

C24H27FN8 — CID 166628426

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C24H27FN8/c1-3-32-9-11-33(12-10-32)15-17-6-7-21(27-13-17)29-24-28-14-20(25)22(30-24)19-16-31(2)23-18(19)5-4-8-26-23/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,27,28,29,30)
InChIKeyGMUOLFXLMDSJBA-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.45
Rot. Bonds6

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

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 166628426) has the molecular formula C24H27FN8 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID166628426
Molecular FormulaC24H27FN8
Molecular Weight446.53 g/mol
Exact Mass446.23
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C24H27FN8/c1-3-32-9-11-33(12-10-32)15-17-6-7-21(27-13-17)29-24-28-14-20(25)22(30-24)19-16-31(2)23-18(19)5-4-8-26-23/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,27,28,29,30)
InChIKeyGMUOLFXLMDSJBA-UHFFFAOYSA-N
XLogP3.45
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(1-methylpyrrolo[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-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 166628426) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[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-(1-methylpyrrolo[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-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C)c5ncccc45)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is GMUOLFXLMDSJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8/c1-3-32-9-11-33(12-10-32)15-17-6-7-21(27-13-17)29-24-28-14-20(25)22(30-24)19-16-31(2)23-18(19)5-4-8-26-23/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,27,28,29,30).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 446.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166628426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).