2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C25H21F2N7O — CID 162660965

IUPAC2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1c(C2CC2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H21F2N7O/c1-12(31-23-17(10-28)22(29)32-25(30)33-23)19-20(13-4-6-15(26)7-5-13)18-9-8-16(27)11-34(18)24(35)21(19)14-2-3-14/h4-9,11-12,14H,2-3H2,1H3,(H5,29,30,31,32,33)/t12-/m0/s1
InChIKeyXIUIUAIBUGUGRX-LBPRGKRZSA-N
MW473.49 g/mol
LogP4.12
Rot. Bonds5

About 2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 162660965) has the molecular formula C25H21F2N7O and a molecular weight of 473.49 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID162660965
Molecular FormulaC25H21F2N7O
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1c(C2CC2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H21F2N7O/c1-12(31-23-17(10-28)22(29)32-25(30)33-23)19-20(13-4-6-15(26)7-5-13)18-9-8-16(27)11-34(18)24(35)21(19)14-2-3-14/h4-9,11-12,14H,2-3H2,1H3,(H5,29,30,31,32,33)/t12-/m0/s1
InChIKeyXIUIUAIBUGUGRX-LBPRGKRZSA-N
XLogP4.12
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 162660965) is 2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(C2CC2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is XIUIUAIBUGUGRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H21F2N7O/c1-12(31-23-17(10-28)22(29)32-25(30)33-23)19-20(13-4-6-15(26)7-5-13)18-9-8-16(27)11-34(18)24(35)21(19)14-2-3-14/h4-9,11-12,14H,2-3H2,1H3,(H5,29,30,31,32,33)/t12-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 473.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162660965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).