5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

C24H27N7O3 — CID 155556574

IUPAC5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccc(OC)cc1OC
InChIInChI=1S/C24H27N7O3/c1-26-23-19(18-7-6-16(32-2)10-21(18)33-3)14-29-24(31-23)30-15-9-22(20(11-25)28-12-15)34-17-5-4-8-27-13-17/h6-7,9-10,12,14,17,27H,4-5,8,13H2,1-3H3,(H2,26,29,30,31)
InChIKeyUJLSQRXUIIUPTR-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.34
Rot. Bonds8

About 5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (PubChem CID 155556574) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
PubChem CID155556574
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccc(OC)cc1OC
InChIInChI=1S/C24H27N7O3/c1-26-23-19(18-7-6-16(32-2)10-21(18)33-3)14-29-24(31-23)30-15-9-22(20(11-25)28-12-15)34-17-5-4-8-27-13-17/h6-7,9-10,12,14,17,27H,4-5,8,13H2,1-3H3,(H2,26,29,30,31)
InChIKeyUJLSQRXUIIUPTR-UHFFFAOYSA-N
XLogP3.34
TPSA126.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The IUPAC name of 5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (CID 155556574) is 5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccc(OC)cc1OC.
What is the InChIKey of 5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The InChIKey is UJLSQRXUIIUPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-26-23-19(18-7-6-16(32-2)10-21(18)33-3)14-29-24(31-23)30-15-9-22(20(11-25)28-12-15)34-17-5-4-8-27-13-17/h6-7,9-10,12,14,17,27H,4-5,8,13H2,1-3H3,(H2,26,29,30,31).
What are the key properties of 5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile has a molecular weight of 461.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,4-dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 155556574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).