4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide

C32H29ClN6O — CID 122537868

IUPAC4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide
SMILESNc1ccc(C(=O)NC2CC3(C2)CC(Nc2ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n2)C3)cc1
InChIInChI=1S/C32H29ClN6O/c33-27-18-35-31(37-23-16-32(17-23)14-22(15-32)36-30(40)20-10-12-21(34)13-11-20)38-29(27)26-19-39(24-6-2-1-3-7-24)28-9-5-4-8-25(26)28/h1-13,18-19,22-23H,14-17,34H2,(H,36,40)(H,35,37,38)
InChIKeyYOCFTVJURFLPFK-UHFFFAOYSA-N
MW549.08 g/mol
LogP6.48
Rot. Bonds6

About 4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide

4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide (PubChem CID 122537868) has the molecular formula C32H29ClN6O and a molecular weight of 549.08 g/mol. Its IUPAC name is 4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide
PubChem CID122537868
Molecular FormulaC32H29ClN6O
Molecular Weight549.08 g/mol
Exact Mass548.21
IUPAC Name4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide
SMILESNc1ccc(C(=O)NC2CC3(C2)CC(Nc2ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n2)C3)cc1
InChIInChI=1S/C32H29ClN6O/c33-27-18-35-31(37-23-16-32(17-23)14-22(15-32)36-30(40)20-10-12-21(34)13-11-20)38-29(27)26-19-39(24-6-2-1-3-7-24)28-9-5-4-8-25(26)28/h1-13,18-19,22-23H,14-17,34H2,(H,36,40)(H,35,37,38)
InChIKeyYOCFTVJURFLPFK-UHFFFAOYSA-N
XLogP6.48
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.08
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 121291095
trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 129292951
(3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
CID 129292952
(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
CID 129292882
2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine
CID 118025293
4-amino-N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide
CID 163771707
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane
CID 144832697
tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
(4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 140738430
(3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167376031
5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine
CID 167375990
N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025152

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide?
The IUPAC name of 4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide (CID 122537868) is 4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide.
What is the SMILES notation for 4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide?
The canonical SMILES for 4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide is Nc1ccc(C(=O)NC2CC3(C2)CC(Nc2ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n2)C3)cc1.
What is the InChIKey of 4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide?
The InChIKey is YOCFTVJURFLPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O/c33-27-18-35-31(37-23-16-32(17-23)14-22(15-32)36-30(40)20-10-12-21(34)13-11-20)38-29(27)26-19-39(24-6-2-1-3-7-24)28-9-5-4-8-25(26)28/h1-13,18-19,22-23H,14-17,34H2,(H,36,40)(H,35,37,38).
What are the key properties of 4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide?
4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide has a molecular weight of 549.08 g/mol, XLogP of 6.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide is sourced from PubChem (CID 122537868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).