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

C19H26N6O — CID 125176725

IUPAC1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CN(C)CCNc2cc([C@@H]3CCOC3)ncn2)cc(C#N)n1C
InChIInChI=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
InChIKeyNHBMODHSPHSBRX-OAHLLOKOSA-N
MW354.46 g/mol
LogP2.04
Rot. Bonds7

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 Name1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile
PubChem CID125176725
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name1,5-dimethyl-4-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CN(C)CCNc2cc([C@@H]3CCOC3)ncn2)cc(C#N)n1C
InChIInChI=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
InChIKeyNHBMODHSPHSBRX-OAHLLOKOSA-N
XLogP2.04
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).