2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C16H16FN9 — CID 45275255

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIInChI=1S/C16H16FN9/c1-9(13-19-5-10(17)6-20-13)22-16-24-14-11(3-4-18-14)15(25-16)23-12-7-26(2)8-21-12/h3-9H,1-2H3,(H3,18,22,23,24,25)/t9-/m0/s1
InChIKeyQHXBWJSQXSYAGG-VIFPVBQESA-N
MW353.37 g/mol
LogP2.54
Rot. Bonds5

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 45275255) has the molecular formula C16H16FN9 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID45275255
Molecular FormulaC16H16FN9
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIInChI=1S/C16H16FN9/c1-9(13-19-5-10(17)6-20-13)22-16-24-14-11(3-4-18-14)15(25-16)23-12-7-26(2)8-21-12/h3-9H,1-2H3,(H3,18,22,23,24,25)/t9-/m0/s1
InChIKeyQHXBWJSQXSYAGG-VIFPVBQESA-N
XLogP2.54
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine 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 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 45275255) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is QHXBWJSQXSYAGG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16FN9/c1-9(13-19-5-10(17)6-20-13)22-16-24-14-11(3-4-18-14)15(25-16)23-12-7-26(2)8-21-12/h3-9H,1-2H3,(H3,18,22,23,24,25)/t9-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 353.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 45275255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).