(3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C26H27ClN6O2 — CID 138580755

About (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580755) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 138580755
• Molecular Formula: C26H27ClN6O2
• Molecular Weight: 491.00 g/mol
• Exact Mass: 490.19
• IUPAC Name: (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: CN(C)C1COc2c(cc(Cl)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)C1
• InChI: InChI=1S/C26H27ClN6O2/c1-26(14-34)13-30-23-17(11-28)6-15(9-20(23)26)21-4-5-29-25(31-21)32-22-10-18(27)7-16-8-19(33(2)3)12-35-24(16)22/h4-7,9-10,19,30,34H,8,12-14H2,1-3H3,(H,29,31,32)/t19?,26-/m1/s1
• InChIKey: DBXHZIWYKMFULH-COTLDPOVSA-N
• XLogP: 3.95
• TPSA: 106.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.00
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580755) is (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

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

What is the InChIKey of (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is DBXHZIWYKMFULH-COTLDPOVSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-26(14-34)13-30-23-17(11-28)6-15(9-20(23)26)21-4-5-29-25(31-21)32-22-10-18(27)7-16-8-19(33(2)3)12-35-24(16)22/h4-7,9-10,19,30,34H,8,12-14H2,1-3H3,(H,29,31,32)/t19?,26-/m1/s1.

What are the key properties of (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

(3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 491.00 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).