6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide

C27H27ClN6O3 — CID 138580548

About 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide

6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 138580548) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide
• PubChem CID: 138580548
• Molecular Formula: C27H27ClN6O3
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.18
• IUPAC Name: 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide
• SMILES: CN(C)C(=O)C1COc2c(cc(Cl)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)C1
• InChI: InChI=1S/C27H27ClN6O3/c1-27(14-35)13-31-23-17(11-29)6-15(9-20(23)27)21-4-5-30-26(32-21)33-22-10-19(28)8-16-7-18(12-37-24(16)22)25(36)34(2)3/h4-6,8-10,18,31,35H,7,12-14H2,1-3H3,(H,30,32,33)/t18?,27-/m1/s1
• InChIKey: XCXQAPFIFOXVMX-MKAWVKDUSA-N
• XLogP: 3.73
• TPSA: 123.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide?

The IUPAC name of 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide (CID 138580548) is 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide.

What is the SMILES notation for 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide?

The canonical SMILES for 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide is CN(C)C(=O)C1COc2c(cc(Cl)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)C1.

What is the InChIKey of 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide?

The InChIKey is XCXQAPFIFOXVMX-MKAWVKDUSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-27(14-35)13-31-23-17(11-29)6-15(9-20(23)27)21-4-5-30-26(32-21)33-22-10-19(28)8-16-7-18(12-37-24(16)22)25(36)34(2)3/h4-6,8-10,18,31,35H,7,12-14H2,1-3H3,(H,30,32,33)/t18?,27-/m1/s1.

What are the key properties of 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide?

6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 519.01 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N-dimethyl-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 138580548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).