(3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C30H33N7O2 — CID 130271293

About (3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271293) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is (3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 130271293
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: (3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: Cc1c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)cccc1C(=O)N1CCN(C2CC2)CC1
• InChI: InChI=1S/C30H33N7O2/c1-19-23(28(39)37-12-10-36(11-13-37)22-6-7-22)4-3-5-25(19)34-29-32-9-8-26(35-29)20-14-21(16-31)27-24(15-20)30(2,18-38)17-33-27/h3-5,8-9,14-15,22,33,38H,6-7,10-13,17-18H2,1-2H3,(H,32,34,35)/t30-/m1/s1
• InChIKey: XEEPFUBTPFTCSD-SSEXGKCCSA-N
• XLogP: 3.66
• TPSA: 117.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130271293) is (3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

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

The canonical SMILES for (3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cc1c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)cccc1C(=O)N1CCN(C2CC2)CC1.

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

The InChIKey is XEEPFUBTPFTCSD-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-19-23(28(39)37-12-10-36(11-13-37)22-6-7-22)4-3-5-25(19)34-29-32-9-8-26(35-29)20-14-21(16-31)27-24(15-20)30(2,18-38)17-33-27/h3-5,8-9,14-15,22,33,38H,6-7,10-13,17-18H2,1-2H3,(H,32,34,35)/t30-/m1/s1.

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

(3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 523.64 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[2-[3-(4-cyclopropylpiperazine-1-carbonyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).