6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile

C27H28ClN5O2 — CID 158844139

IUPAC6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
SMILESCOc1cc(N2CCOCC2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CC3)n1
InChIInChI=1S/C27H28ClN5O2/c1-27(2)6-4-19-18(16-29)12-17(13-20(19)27)22-5-7-30-26(31-22)32-23-14-21(28)24(15-25(23)34-3)33-8-10-35-11-9-33/h5,7,12-15H,4,6,8-11H2,1-3H3,(H,30,31,32)
InChIKeyIYPOILHHDHXVPC-UHFFFAOYSA-N
MW490.01 g/mol
LogP5.48
Rot. Bonds5

About 6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile

6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile (PubChem CID 158844139) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile.

Molecular Properties

Compound Name6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
PubChem CID158844139
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
SMILESCOc1cc(N2CCOCC2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CC3)n1
InChIInChI=1S/C27H28ClN5O2/c1-27(2)6-4-19-18(16-29)12-17(13-20(19)27)22-5-7-30-26(31-22)32-23-14-21(28)24(15-25(23)34-3)33-8-10-35-11-9-33/h5,7,12-15H,4,6,8-11H2,1-3H3,(H,30,31,32)
InChIKeyIYPOILHHDHXVPC-UHFFFAOYSA-N
XLogP5.48
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158678717
methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate
CID 157441697
5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 130271107
[3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 157231861
tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130270601
CID 156662281
CID 156662281
[3-[2-[5-chloro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol;[3-[2-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol;[3-[2-(5-fluoro-2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol;5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-(2-methoxyethoxy)-2-morpholin-4-ylbenzonitrile
CID 161331917
5-[2-[5-chloro-2-methoxy-4-(methoxymethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 130270693
2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile
CID 161158595
[3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 159682411
CID 156662347
CID 156662347
1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile
CID 153257640

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile?
The IUPAC name of 6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile (CID 158844139) is 6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile.
What is the SMILES notation for 6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile?
The canonical SMILES for 6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile is COc1cc(N2CCOCC2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CC3)n1.
What is the InChIKey of 6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile?
The InChIKey is IYPOILHHDHXVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-27(2)6-4-19-18(16-29)12-17(13-20(19)27)22-5-7-30-26(31-22)32-23-14-21(28)24(15-25(23)34-3)33-8-10-35-11-9-33/h5,7,12-15H,4,6,8-11H2,1-3H3,(H,30,31,32).
What are the key properties of 6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile?
6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile has a molecular weight of 490.01 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile is sourced from PubChem (CID 158844139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).