5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

C22H23N7O — CID 155566717

IUPAC5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccccc1
InChIInChI=1S/C22H23N7O/c1-24-21-18(15-6-3-2-4-7-15)14-27-22(29-21)28-16-10-20(19(11-23)26-12-16)30-17-8-5-9-25-13-17/h2-4,6-7,10,12,14,17,25H,5,8-9,13H2,1H3,(H2,24,27,28,29)
InChIKeyVOOJKKDMQMYQHV-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.33
Rot. Bonds6

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

5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (PubChem CID 155566717) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
PubChem CID155566717
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccccc1
InChIInChI=1S/C22H23N7O/c1-24-21-18(15-6-3-2-4-7-15)14-27-22(29-21)28-16-10-20(19(11-23)26-12-16)30-17-8-5-9-25-13-17/h2-4,6-7,10,12,14,17,25H,5,8-9,13H2,1H3,(H2,24,27,28,29)
InChIKeyVOOJKKDMQMYQHV-UHFFFAOYSA-N
XLogP3.33
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (CID 155566717) is 5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccccc1.
What is the InChIKey of 5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
The InChIKey is VOOJKKDMQMYQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-24-21-18(15-6-3-2-4-7-15)14-27-22(29-21)28-16-10-20(19(11-23)26-12-16)30-17-8-5-9-25-13-17/h2-4,6-7,10,12,14,17,25H,5,8-9,13H2,1H3,(H2,24,27,28,29).
What are the key properties of 5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?
5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 155566717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).