4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C18H19ClN6O — CID 46223238

IUPAC4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12
InChIInChI=1S/C18H19ClN6O/c1-4-5-11-10-8-9(19)6-7-12(10)25(24-11)17-21-14(20)13-15(23-17)22-16(26)18(13,2)3/h6-8H,4-5H2,1-3H3,(H3,20,21,22,23,26)
InChIKeyGTRSTKJEXNOCJD-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.23
Rot. Bonds3

About 4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46223238) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is 4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46223238
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12
InChIInChI=1S/C18H19ClN6O/c1-4-5-11-10-8-9(19)6-7-12(10)25(24-11)17-21-14(20)13-15(23-17)22-16(26)18(13,2)3/h6-8H,4-5H2,1-3H3,(H3,20,21,22,23,26)
InChIKeyGTRSTKJEXNOCJD-UHFFFAOYSA-N
XLogP3.23
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 46209557
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CID 46221506
CID 46221506
CID 46222129
CID 46222129
CID 46222130
CID 46222130
CID 46223013
CID 46223013
CID 46223015
CID 46223015
CID 71746257
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CID 71746450

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46223238) is 4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12.
What is the InChIKey of 4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GTRSTKJEXNOCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O/c1-4-5-11-10-8-9(19)6-7-12(10)25(24-11)17-21-14(20)13-15(23-17)22-16(26)18(13,2)3/h6-8H,4-5H2,1-3H3,(H3,20,21,22,23,26).
What are the key properties of 4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 370.84 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(5-chloro-3-propylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46223238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).