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

C17H16FN9 — CID 45275473

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2ccncc2n1)c1ncc(F)cn1
InChIInChI=1S/C17H16FN9/c1-10(15-20-5-11(18)6-21-15)23-17-24-13-7-19-4-3-12(13)16(26-17)25-14-8-27(2)9-22-14/h3-10H,1-2H3,(H2,23,24,25,26)/t10-/m0/s1
InChIKeyCDGIMSOONKIVTM-JTQLQIEISA-N
MW365.38 g/mol
LogP2.60
Rot. Bonds5

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

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 45275473) has the molecular formula C17H16FN9 and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID45275473
Molecular FormulaC17H16FN9
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2ccncc2n1)c1ncc(F)cn1
InChIInChI=1S/C17H16FN9/c1-10(15-20-5-11(18)6-21-15)23-17-24-13-7-19-4-3-12(13)16(26-17)25-14-8-27(2)9-22-14/h3-10H,1-2H3,(H2,23,24,25,26)/t10-/m0/s1
InChIKeyCDGIMSOONKIVTM-JTQLQIEISA-N
XLogP2.60
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine (CID 45275473) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-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)pyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccncc2n1)c1ncc(F)cn1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is CDGIMSOONKIVTM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16FN9/c1-10(15-20-5-11(18)6-21-15)23-17-24-13-7-19-4-3-12(13)16(26-17)25-14-8-27(2)9-22-14/h3-10H,1-2H3,(H2,23,24,25,26)/t10-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 365.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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)pyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 45275473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).