4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one

C21H16ClFN8O2 — CID 137294818

IUPAC4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCc1nc(N[C@@H](C)c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)c2c(=O)[nH]cnc2n1
InChIInChI=1S/C21H16ClFN8O2/c1-10(26-18-15-17(27-11(2)28-18)24-9-25-20(15)32)19-29-30-7-6-14(22)16(30)21(33)31(19)13-5-3-4-12(23)8-13/h3-10H,1-2H3,(H2,24,25,26,27,28,32)/t10-/m0/s1
InChIKeyKWPBWUWZNZWSSO-JTQLQIEISA-N
MW466.86 g/mol
LogP2.79
Rot. Bonds4

About 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one

4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137294818) has the molecular formula C21H16ClFN8O2 and a molecular weight of 466.86 g/mol. Its IUPAC name is 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137294818
Molecular FormulaC21H16ClFN8O2
Molecular Weight466.86 g/mol
Exact Mass466.11
IUPAC Name4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCc1nc(N[C@@H](C)c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)c2c(=O)[nH]cnc2n1
InChIInChI=1S/C21H16ClFN8O2/c1-10(26-18-15-17(27-11(2)28-18)24-9-25-20(15)32)19-29-30-7-6-14(22)16(30)21(33)31(19)13-5-3-4-12(23)8-13/h3-10H,1-2H3,(H2,24,25,26,27,28,32)/t10-/m0/s1
InChIKeyKWPBWUWZNZWSSO-JTQLQIEISA-N
XLogP2.79
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.86
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one with MolForge

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Related Compounds

5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73053371
5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 134433516
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294839
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294814
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3-fluorophenyl)-6-methylpyrido[3,2-d]pyrimidin-4-one
CID 66864069
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 69374634
N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
CID 54767317
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137305104
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
5-chloro-6-fluoro-3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044336
[3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 142798216

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 137294818) is 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one is Cc1nc(N[C@@H](C)c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)c2c(=O)[nH]cnc2n1.
What is the InChIKey of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is KWPBWUWZNZWSSO-JTQLQIEISA-N. The full InChI is InChI=1S/C21H16ClFN8O2/c1-10(26-18-15-17(27-11(2)28-18)24-9-25-20(15)32)19-29-30-7-6-14(22)16(30)21(33)31(19)13-5-3-4-12(23)8-13/h3-10H,1-2H3,(H2,24,25,26,27,28,32)/t10-/m0/s1.
What are the key properties of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 466.86 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137294818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).