[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol

C25H29N7O — CID 162680664

IUPAC[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol
SMILESCn1nccc1NCC#Cc1cnc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)n1
InChIInChI=1S/C25H29N7O/c1-31-22(8-12-29-31)27-11-4-6-19-16-28-24(21(17-33)30-19)32-13-9-25(10-14-32)15-18-5-2-3-7-20(18)23(25)26/h2-3,5,7-8,12,16,23,27,33H,9-11,13-15,17,26H2,1H3/t23-/m1/s1
InChIKeySQODXMKACAXEMX-HSZRJFAPSA-N
MW443.56 g/mol
LogP2.01
Rot. Bonds4

About [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol

[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol (PubChem CID 162680664) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol
PubChem CID162680664
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol
SMILESCn1nccc1NCC#Cc1cnc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)n1
InChIInChI=1S/C25H29N7O/c1-31-22(8-12-29-31)27-11-4-6-19-16-28-24(21(17-33)30-19)32-13-9-25(10-14-32)15-18-5-2-3-7-20(18)23(25)26/h2-3,5,7-8,12,16,23,27,33H,9-11,13-15,17,26H2,1H3/t23-/m1/s1
InChIKeySQODXMKACAXEMX-HSZRJFAPSA-N
XLogP2.01
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol?
The IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol (CID 162680664) is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol?
The canonical SMILES for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol is Cn1nccc1NCC#Cc1cnc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)n1.
What is the InChIKey of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol?
The InChIKey is SQODXMKACAXEMX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N7O/c1-31-22(8-12-29-31)27-11-4-6-19-16-28-24(21(17-33)30-19)32-13-9-25(10-14-32)15-18-5-2-3-7-20(18)23(25)26/h2-3,5,7-8,12,16,23,27,33H,9-11,13-15,17,26H2,1H3/t23-/m1/s1.
What are the key properties of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol?
[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol has a molecular weight of 443.56 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-[(2-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrazin-2-yl]methanol is sourced from PubChem (CID 162680664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).