(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

C25H27N7O3 — CID 130268710

About (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (PubChem CID 130268710) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 130268710
• Molecular Formula: C25H27N7O3
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.22
• IUPAC Name: (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
• SMILES: Cc1ncc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c(OCC2CCCO2)n1
• InChI: InChI=1S/C25H27N7O3/c1-15-28-11-21(23(30-15)35-12-18-4-3-7-34-18)32-24-27-6-5-20(31-24)16-8-17(10-26)22-19(9-16)25(2,14-33)13-29-22/h5-6,8-9,11,18,29,33H,3-4,7,12-14H2,1-2H3,(H,27,31,32)/t18?,25-/m1/s1
• InChIKey: DYKMXTXATNBGEH-IXXGTQFESA-N
• XLogP: 3.09
• TPSA: 138.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (CID 130268710) is (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is Cc1ncc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c(OCC2CCCO2)n1.

What is the InChIKey of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The InChIKey is DYKMXTXATNBGEH-IXXGTQFESA-N. The full InChI is InChI=1S/C25H27N7O3/c1-15-28-11-21(23(30-15)35-12-18-4-3-7-34-18)32-24-27-6-5-20(31-24)16-8-17(10-26)22-19(9-16)25(2,14-33)13-29-22/h5-6,8-9,11,18,29,33H,3-4,7,12-14H2,1-2H3,(H,27,31,32)/t18?,25-/m1/s1.

What are the key properties of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile has a molecular weight of 473.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130268710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).