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

C26H30F2N8 — CID 166627884

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1
InChIInChI=1S/C26H30F2N8/c1-4-34-7-9-35(10-8-34)15-18-5-6-23(29-12-18)32-26-31-14-22(28)24(33-26)21-16-36(17(2)3)25-20(21)11-19(27)13-30-25/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3,(H,29,31,32,33)
InChIKeyRFIGWPQOEOBWCN-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.63
Rot. Bonds7

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-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-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 166627884) has the molecular formula C26H30F2N8 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-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-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID166627884
Molecular FormulaC26H30F2N8
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1
InChIInChI=1S/C26H30F2N8/c1-4-34-7-9-35(10-8-34)15-18-5-6-23(29-12-18)32-26-31-14-22(28)24(33-26)21-16-36(17(2)3)25-20(21)11-19(27)13-30-25/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3,(H,29,31,32,33)
InChIKeyRFIGWPQOEOBWCN-UHFFFAOYSA-N
XLogP4.63
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[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-(5-fluoro-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-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 166627884) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-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-(5-fluoro-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-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is RFIGWPQOEOBWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N8/c1-4-34-7-9-35(10-8-34)15-18-5-6-23(29-12-18)32-26-31-14-22(28)24(33-26)21-16-36(17(2)3)25-20(21)11-19(27)13-30-25/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3,(H,29,31,32,33).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-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-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 492.58 g/mol, XLogP of 4.63, 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-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166627884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).