2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one

C23H21ClN8O2 — CID 118478018

IUPAC2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H]1CN(c2nc(N)nc3c2C(=O)CCN3)C1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21ClN8O2/c1-12-11-30(20-16-15(33)7-9-26-19(16)27-23(25)28-20)17(12)21-29-31-10-8-14(24)18(31)22(34)32(21)13-5-3-2-4-6-13/h2-6,8,10,12,17H,7,9,11H2,1H3,(H3,25,26,27,28)/t12-,17?/m0/s1
InChIKeyPVWKUPZZTRKYCV-WHUIICBVSA-N
MW476.93 g/mol
LogP2.71
Rot. Bonds3

About 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one

2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 118478018) has the molecular formula C23H21ClN8O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID118478018
Molecular FormulaC23H21ClN8O2
Molecular Weight476.93 g/mol
Exact Mass476.15
IUPAC Name2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H]1CN(c2nc(N)nc3c2C(=O)CCN3)C1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21ClN8O2/c1-12-11-30(20-16-15(33)7-9-26-19(16)27-23(25)28-20)17(12)21-29-31-10-8-14(24)18(31)22(34)32(21)13-5-3-2-4-6-13/h2-6,8,10,12,17H,7,9,11H2,1H3,(H3,25,26,27,28)/t12-,17?/m0/s1
InChIKeyPVWKUPZZTRKYCV-WHUIICBVSA-N
XLogP2.71
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one (CID 118478018) is 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one is C[C@H]1CN(c2nc(N)nc3c2C(=O)CCN3)C1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is PVWKUPZZTRKYCV-WHUIICBVSA-N. The full InChI is InChI=1S/C23H21ClN8O2/c1-12-11-30(20-16-15(33)7-9-26-19(16)27-23(25)28-20)17(12)21-29-31-10-8-14(24)18(31)22(34)32(21)13-5-3-2-4-6-13/h2-6,8,10,12,17H,7,9,11H2,1H3,(H3,25,26,27,28)/t12-,17?/m0/s1.
What are the key properties of 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one?
2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 476.93 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 118478018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).