6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C30H31N9O — CID 166523262

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1ncc(-c2cccc(C3(c4[nH]nc5nc(N6CCC7(CC6)Cc6ccccc6[C@H]7N)[nH]c(=O)c45)CC3)c2)n1
InChIInChI=1S/C30H31N9O/c1-38-32-17-22(37-38)18-6-4-7-20(15-18)30(9-10-30)25-23-26(36-35-25)33-28(34-27(23)40)39-13-11-29(12-14-39)16-19-5-2-3-8-21(19)24(29)31/h2-8,15,17,24H,9-14,16,31H2,1H3,(H2,33,34,35,36,40)/t24-/m1/s1
InChIKeyJIRNKEICBZWYJX-XMMPIXPASA-N
MW533.64 g/mol
LogP3.36
Rot. Bonds4

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523262) has the molecular formula C30H31N9O and a molecular weight of 533.64 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166523262
Molecular FormulaC30H31N9O
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1ncc(-c2cccc(C3(c4[nH]nc5nc(N6CCC7(CC6)Cc6ccccc6[C@H]7N)[nH]c(=O)c45)CC3)c2)n1
InChIInChI=1S/C30H31N9O/c1-38-32-17-22(37-38)18-6-4-7-20(15-18)30(9-10-30)25-23-26(36-35-25)33-28(34-27(23)40)39-13-11-29(12-14-39)16-19-5-2-3-8-21(19)24(29)31/h2-8,15,17,24H,9-14,16,31H2,1H3,(H2,33,34,35,36,40)/t24-/m1/s1
InChIKeyJIRNKEICBZWYJX-XMMPIXPASA-N
XLogP3.36
TPSA134.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523262) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is Cn1ncc(-c2cccc(C3(c4[nH]nc5nc(N6CCC7(CC6)Cc6ccccc6[C@H]7N)[nH]c(=O)c45)CC3)c2)n1.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is JIRNKEICBZWYJX-XMMPIXPASA-N. The full InChI is InChI=1S/C30H31N9O/c1-38-32-17-22(37-38)18-6-4-7-20(15-18)30(9-10-30)25-23-26(36-35-25)33-28(34-27(23)40)39-13-11-29(12-14-39)16-19-5-2-3-8-21(19)24(29)31/h2-8,15,17,24H,9-14,16,31H2,1H3,(H2,33,34,35,36,40)/t24-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 533.64 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(2-methyltriazol-4-yl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).