2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

C29H25N7 — CID 146588249

IUPAC2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESC#CC1CN(C(=C)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3n2C)C1
InChIInChI=1S/C29H25N7/c1-4-20-17-36(18-20)19(2)26-13-22-5-6-23(14-27(22)35(26)3)29-30-12-11-28(34-29)33-25-9-7-21(8-10-25)24-15-31-32-16-24/h1,5-16,20H,2,17-18H2,3H3,(H,31,32)(H,30,33,34)
InChIKeyPSDAHBHKFRGTHH-UHFFFAOYSA-N
MW471.57 g/mol
LogP5.30
Rot. Bonds6

About 2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 146588249) has the molecular formula C29H25N7 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID146588249
Molecular FormulaC29H25N7
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Name2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESC#CC1CN(C(=C)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3n2C)C1
InChIInChI=1S/C29H25N7/c1-4-20-17-36(18-20)19(2)26-13-22-5-6-23(14-27(22)35(26)3)29-30-12-11-28(34-29)33-25-9-7-21(8-10-25)24-15-31-32-16-24/h1,5-16,20H,2,17-18H2,3H3,(H,31,32)(H,30,33,34)
InChIKeyPSDAHBHKFRGTHH-UHFFFAOYSA-N
XLogP5.30
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 146588135
[3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
CID 166041729
(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)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
CID 139474885
2-(1-ethyl-2-methylindol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 146588444
2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 137387808
N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379422
[(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
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)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
CID 137387257
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-indole-2-carboxamide
CID 137379460

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 146588249) is 2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is C#CC1CN(C(=C)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3n2C)C1.
What is the InChIKey of 2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is PSDAHBHKFRGTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7/c1-4-20-17-36(18-20)19(2)26-13-22-5-6-23(14-27(22)35(26)3)29-30-12-11-28(34-29)33-25-9-7-21(8-10-25)24-15-31-32-16-24/h1,5-16,20H,2,17-18H2,3H3,(H,31,32)(H,30,33,34).
What are the key properties of 2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 471.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-ethynylazetidin-1-yl)ethenyl]-1-methylindol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 146588249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).