1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one

C25H23N5O — CID 159663986

IUPAC1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc2ccc(-c3nccc(Nc4ccc5c(c4)CN=C5)n3)cc2[nH]1
InChIInChI=1S/C25H23N5O/c1-15(2)9-23(31)22-11-16-3-4-17(12-21(16)29-22)25-27-8-7-24(30-25)28-20-6-5-18-13-26-14-19(18)10-20/h3-8,10-13,15,29H,9,14H2,1-2H3,(H,27,28,30)
InChIKeyMTDZOHNRUMNSHV-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.53
Rot. Bonds6

About 1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one

1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one (PubChem CID 159663986) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one
PubChem CID159663986
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc2ccc(-c3nccc(Nc4ccc5c(c4)CN=C5)n3)cc2[nH]1
InChIInChI=1S/C25H23N5O/c1-15(2)9-23(31)22-11-16-3-4-17(12-21(16)29-22)25-27-8-7-24(30-25)28-20-6-5-18-13-26-14-19(18)10-20/h3-8,10-13,15,29H,9,14H2,1-2H3,(H,27,28,30)
InChIKeyMTDZOHNRUMNSHV-UHFFFAOYSA-N
XLogP5.53
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone
CID 147177808
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-(1,2,4-triazin-5-yl)ethanone
CID 153252153
2-(5-chloropyridazin-4-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 147495090
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-(1,2-oxazol-4-yl)ethanone
CID 153259440
(3Z)-3-ethenyl-1-[6-[4-[(3-methyl-2H-indazol-5-yl)amino]pyrimidin-2-yl]-1H-indol-2-yl]hexa-3,5-dien-1-one
CID 159952783
6-[4-[[3-(dimethylamino)-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137387756
6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379460
N-cyclopropyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379449
N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 166862949
N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 146047724
2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 162097987
(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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one (CID 159663986) is 1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)c1cc2ccc(-c3nccc(Nc4ccc5c(c4)CN=C5)n3)cc2[nH]1.
What is the InChIKey of 1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one?
The InChIKey is MTDZOHNRUMNSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-15(2)9-23(31)22-11-16-3-4-17(12-21(16)29-22)25-27-8-7-24(30-25)28-20-6-5-18-13-26-14-19(18)10-20/h3-8,10-13,15,29H,9,14H2,1-2H3,(H,27,28,30).
What are the key properties of 1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one?
1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one has a molecular weight of 409.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 159663986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).