1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile

C19H26N6O — CID 125176725

About 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile (PubChem CID 125176725) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile
• PubChem CID: 125176725
• Molecular Formula: C19H26N6O
• Molecular Weight: 354.46 g/mol
• Exact Mass: 354.22
• IUPAC Name: 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile
• SMILES: Cc1c(CN(C)CCNc2cc([C@@H]3CCOC3)ncn2)cc(C#N)n1C
• InChI: InChI=1S/C19H26N6O/c1-14-16(8-17(10-20)25(14)3)11-24(2)6-5-21-19-9-18(22-13-23-19)15-4-7-26-12-15/h8-9,13,15H,4-7,11-12H2,1-3H3,(H,21,22,23)/t15-/m1/s1
• InChIKey: NHBMODHSPHSBRX-OAHLLOKOSA-N
• XLogP: 2.04
• TPSA: 79.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.46
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile?

The IUPAC name of 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile (CID 125176725) is 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile.

What is the SMILES notation for 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile?

The canonical SMILES for 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile is Cc1c(CN(C)CCNc2cc([C@@H]3CCOC3)ncn2)cc(C#N)n1C.

What is the InChIKey of 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile?

The InChIKey is NHBMODHSPHSBRX-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N6O/c1-14-16(8-17(10-20)25(14)3)11-24(2)6-5-21-19-9-18(22-13-23-19)15-4-7-26-12-15/h8-9,13,15H,4-7,11-12H2,1-3H3,(H,21,22,23)/t15-/m1/s1.

What are the key properties of 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile?

1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 354.46 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 125176725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).