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

C26H31FN8 — CID 166625744

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C26H31FN8/c1-4-33-10-12-34(13-11-33)16-19-7-8-23(29-14-19)31-26-30-15-22(27)24(32-26)21-17-35(18(2)3)25-20(21)6-5-9-28-25/h5-9,14-15,17-18H,4,10-13,16H2,1-3H3,(H,29,30,31,32)
InChIKeyXJYHNBLHADKOIG-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.49
Rot. Bonds7

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

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 166625744) has the molecular formula C26H31FN8 and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID166625744
Molecular FormulaC26H31FN8
Molecular Weight474.59 g/mol
Exact Mass474.27
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C26H31FN8/c1-4-33-10-12-34(13-11-33)16-19-7-8-23(29-14-19)31-26-30-15-22(27)24(32-26)21-17-35(18(2)3)25-20(21)6-5-9-28-25/h5-9,14-15,17-18H,4,10-13,16H2,1-3H3,(H,29,30,31,32)
InChIKeyXJYHNBLHADKOIG-UHFFFAOYSA-N
XLogP4.49
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 166625744) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is XJYHNBLHADKOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8/c1-4-33-10-12-34(13-11-33)16-19-7-8-23(29-14-19)31-26-30-15-22(27)24(32-26)21-17-35(18(2)3)25-20(21)6-5-9-28-25/h5-9,14-15,17-18H,4,10-13,16H2,1-3H3,(H,29,30,31,32).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 474.59 g/mol, XLogP of 4.49, 7 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-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166625744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).