[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone

C28H32N8O2 — CID 174194597

IUPAC[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
SMILESO=C([C@H]1CCc2n[nH]nc2C1)N1CCC2(CCC(c3cnc(NC4Cc5ccccc5C4)nc3)=NO2)CC1
InChIInChI=1S/C28H32N8O2/c37-26(20-5-6-24-25(15-20)33-35-32-24)36-11-9-28(10-12-36)8-7-23(34-38-28)21-16-29-27(30-17-21)31-22-13-18-3-1-2-4-19(18)14-22/h1-4,16-17,20,22H,5-15H2,(H,29,30,31)(H,32,33,35)/t20-/m0/s1
InChIKeyCARHVTCUWYEDNE-FQEVSTJZSA-N
MW512.62 g/mol
LogP2.85
Rot. Bonds4

About [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone

[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone (PubChem CID 174194597) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone.

Molecular Properties

Compound Name[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
PubChem CID174194597
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
SMILESO=C([C@H]1CCc2n[nH]nc2C1)N1CCC2(CCC(c3cnc(NC4Cc5ccccc5C4)nc3)=NO2)CC1
InChIInChI=1S/C28H32N8O2/c37-26(20-5-6-24-25(15-20)33-35-32-24)36-11-9-28(10-12-36)8-7-23(34-38-28)21-16-29-27(30-17-21)31-22-13-18-3-1-2-4-19(18)14-22/h1-4,16-17,20,22H,5-15H2,(H,29,30,31)(H,32,33,35)/t20-/m0/s1
InChIKeyCARHVTCUWYEDNE-FQEVSTJZSA-N
XLogP2.85
TPSA121.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The IUPAC name of [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone (CID 174194597) is [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone.
What is the SMILES notation for [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The canonical SMILES for [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone is O=C([C@H]1CCc2n[nH]nc2C1)N1CCC2(CCC(c3cnc(NC4Cc5ccccc5C4)nc3)=NO2)CC1.
What is the InChIKey of [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The InChIKey is CARHVTCUWYEDNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32N8O2/c37-26(20-5-6-24-25(15-20)33-35-32-24)36-11-9-28(10-12-36)8-7-23(34-38-28)21-16-29-27(30-17-21)31-22-13-18-3-1-2-4-19(18)14-22/h1-4,16-17,20,22H,5-15H2,(H,29,30,31)(H,32,33,35)/t20-/m0/s1.
What are the key properties of [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone has a molecular weight of 512.62 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone is sourced from PubChem (CID 174194597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).