5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile

C21H25N9O — CID 155556409

IUPAC5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C21H25N9O/c1-23-20-17(15-9-27-30(2)12-15)11-26-21(29-20)28-16-7-19(18(8-22)25-10-16)31-13-14-3-5-24-6-4-14/h7,9-12,14,24H,3-6,13H2,1-2H3,(H2,23,26,28,29)
InChIKeyIAEXNCVNSYCXEU-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.31
Rot. Bonds7

About 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile

5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile (PubChem CID 155556409) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile
PubChem CID155556409
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C21H25N9O/c1-23-20-17(15-9-27-30(2)12-15)11-26-21(29-20)28-16-7-19(18(8-22)25-10-16)31-13-14-3-5-24-6-4-14/h7,9-12,14,24H,3-6,13H2,1-2H3,(H2,23,26,28,29)
InChIKeyIAEXNCVNSYCXEU-UHFFFAOYSA-N
XLogP2.31
TPSA125.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile (CID 155556409) is 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1-c1cnn(C)c1.
What is the InChIKey of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
The InChIKey is IAEXNCVNSYCXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O/c1-23-20-17(15-9-27-30(2)12-15)11-26-21(29-20)28-16-7-19(18(8-22)25-10-16)31-13-14-3-5-24-6-4-14/h7,9-12,14,24H,3-6,13H2,1-2H3,(H2,23,26,28,29).
What are the key properties of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile has a molecular weight of 419.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 155556409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).