4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide

C22H22FN9O — CID 46208601

IUPAC4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide
SMILESCc1nccc(Nc2cc(NC3CCN(c4ccc(C#N)cn4)C[C@@H]3F)c(C(N)=O)cn2)n1
InChIInChI=1S/C22H22FN9O/c1-13-26-6-4-19(29-13)31-20-8-18(15(11-27-20)22(25)33)30-17-5-7-32(12-16(17)23)21-3-2-14(9-24)10-28-21/h2-4,6,8,10-11,16-17H,5,7,12H2,1H3,(H2,25,33)(H2,26,27,29,30,31)/t16-,17?/m0/s1
InChIKeyMINAXHKBUIPUJE-BHWOMJMDSA-N
MW447.48 g/mol
LogP2.32
Rot. Bonds6

About 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 46208601) has the molecular formula C22H22FN9O and a molecular weight of 447.48 g/mol. Its IUPAC name is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide
PubChem CID46208601
Molecular FormulaC22H22FN9O
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide
SMILESCc1nccc(Nc2cc(NC3CCN(c4ccc(C#N)cn4)C[C@@H]3F)c(C(N)=O)cn2)n1
InChIInChI=1S/C22H22FN9O/c1-13-26-6-4-19(29-13)31-20-8-18(15(11-27-20)22(25)33)30-17-5-7-32(12-16(17)23)21-3-2-14(9-24)10-28-21/h2-4,6,8,10-11,16-17H,5,7,12H2,1H3,(H2,25,33)(H2,26,27,29,30,31)/t16-,17?/m0/s1
InChIKeyMINAXHKBUIPUJE-BHWOMJMDSA-N
XLogP2.32
TPSA145.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide (CID 46208601) is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide is Cc1nccc(Nc2cc(NC3CCN(c4ccc(C#N)cn4)C[C@@H]3F)c(C(N)=O)cn2)n1.
What is the InChIKey of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide?
The InChIKey is MINAXHKBUIPUJE-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H22FN9O/c1-13-26-6-4-19(29-13)31-20-8-18(15(11-27-20)22(25)33)30-17-5-7-32(12-16(17)23)21-3-2-14(9-24)10-28-21/h2-4,6,8,10-11,16-17H,5,7,12H2,1H3,(H2,25,33)(H2,26,27,29,30,31)/t16-,17?/m0/s1.
What are the key properties of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide?
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 46208601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).