2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C23H20ClN7O2 — CID 118446066

IUPAC2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESNc1ncc(C(=O)C2CC2)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C23H20ClN7O2/c24-16-8-11-30-18(16)22(33)31(14-4-2-1-3-5-14)21(28-30)17-9-10-29(17)20-15(12-26-23(25)27-20)19(32)13-6-7-13/h1-5,8,11-13,17H,6-7,9-10H2,(H2,25,26,27)/t17-/m0/s1
InChIKeyABQOSUIWBGFZEI-KRWDZBQOSA-N
MW461.91 g/mol
LogP3.05
Rot. Bonds5

About 2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118446066) has the molecular formula C23H20ClN7O2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118446066
Molecular FormulaC23H20ClN7O2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESNc1ncc(C(=O)C2CC2)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C23H20ClN7O2/c24-16-8-11-30-18(16)22(33)31(14-4-2-1-3-5-14)21(28-30)17-9-10-29(17)20-15(12-26-23(25)27-20)19(32)13-6-7-13/h1-5,8,11-13,17H,6-7,9-10H2,(H2,25,26,27)/t17-/m0/s1
InChIKeyABQOSUIWBGFZEI-KRWDZBQOSA-N
XLogP3.05
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118446066) is 2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Nc1ncc(C(=O)C2CC2)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ABQOSUIWBGFZEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20ClN7O2/c24-16-8-11-30-18(16)22(33)31(14-4-2-1-3-5-14)21(28-30)17-9-10-29(17)20-15(12-26-23(25)27-20)19(32)13-6-7-13/h1-5,8,11-13,17H,6-7,9-10H2,(H2,25,26,27)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 461.91 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118446066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).