2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

C27H24N8O — CID 137382104

IUPAC2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CC2(CNC2)C1
InChIInChI=1S/C27H24N8O/c36-26(35-15-27(16-35)13-28-14-27)23-9-18-1-2-19(10-22(18)33-23)25-29-8-7-24(34-25)32-21-5-3-17(4-6-21)20-11-30-31-12-20/h1-12,28,33H,13-16H2,(H,30,31)(H,29,32,34)
InChIKeyKTLOPJFSBCLBCI-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.80
Rot. Bonds5

About 2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137382104) has the molecular formula C27H24N8O and a molecular weight of 476.54 g/mol. Its IUPAC name is 2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137382104
Molecular FormulaC27H24N8O
Molecular Weight476.54 g/mol
Exact Mass476.21
IUPAC Name2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CC2(CNC2)C1
InChIInChI=1S/C27H24N8O/c36-26(35-15-27(16-35)13-28-14-27)23-9-18-1-2-19(10-22(18)33-23)25-29-8-7-24(34-25)32-21-5-3-17(4-6-21)20-11-30-31-12-20/h1-12,28,33H,13-16H2,(H,30,31)(H,29,32,34)
InChIKeyKTLOPJFSBCLBCI-UHFFFAOYSA-N
XLogP3.80
TPSA114.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137387475
6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379460
(3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137387715
(2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137387474
N-cyclopropyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379449
[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone
CID 137381745
N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379422
N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137381693
(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
CID 137387245
(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone
CID 137387238
2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 137387442
2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 137387808

Frequently Asked Questions

What is the IUPAC name of 2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of 2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137382104) is 2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for 2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for 2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CC2(CNC2)C1.
What is the InChIKey of 2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is KTLOPJFSBCLBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O/c36-26(35-15-27(16-35)13-28-14-27)23-9-18-1-2-19(10-22(18)33-23)25-29-8-7-24(34-25)32-21-5-3-17(4-6-21)20-11-30-31-12-20/h1-12,28,33H,13-16H2,(H,30,31)(H,29,32,34).
What are the key properties of 2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 476.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137382104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).