(3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

C26H23N7O2 — CID 170390275

IUPAC(3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESO=NC1CC(C(=O)N2Cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3C2)C1
InChIInChI=1S/C26H23N7O2/c34-26(19-10-23(11-19)32-35)33-14-18-2-1-17(9-20(18)15-33)25-27-8-7-24(31-25)30-22-5-3-16(4-6-22)21-12-28-29-13-21/h1-9,12-13,19,23H,10-11,14-15H2,(H,28,29)(H,27,30,31)
InChIKeyVRZBDVOXXGWGGS-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.66
Rot. Bonds6

About (3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

(3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 170390275) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is (3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID170390275
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name(3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESO=NC1CC(C(=O)N2Cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3C2)C1
InChIInChI=1S/C26H23N7O2/c34-26(19-10-23(11-19)32-35)33-14-18-2-1-17(9-20(18)15-33)25-27-8-7-24(31-25)30-22-5-3-16(4-6-22)21-12-28-29-13-21/h1-9,12-13,19,23H,10-11,14-15H2,(H,28,29)(H,27,30,31)
InChIKeyVRZBDVOXXGWGGS-UHFFFAOYSA-N
XLogP4.66
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166041721
(3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 137387750
2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 170390551
(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-2-yl]methanone
CID 166041726
[1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 137387820
oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 137387745
2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 146588148
(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone
CID 137387238
[(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
N-cyclopropyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379449
(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
CID 137387245
6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379460

Frequently Asked Questions

What is the IUPAC name of (3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (CID 170390275) is (3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is O=NC1CC(C(=O)N2Cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3C2)C1.
What is the InChIKey of (3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is VRZBDVOXXGWGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2/c34-26(19-10-23(11-19)32-35)33-14-18-2-1-17(9-20(18)15-33)25-27-8-7-24(31-25)30-22-5-3-16(4-6-22)21-12-28-29-13-21/h1-9,12-13,19,23H,10-11,14-15H2,(H,28,29)(H,27,30,31).
What are the key properties of (3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
(3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 465.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 170390275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).