4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide

C27H29N7O — CID 142449533

IUPAC4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(-c2ccccc2)nc(Nc2ccc(N3CCC(C(C)(C)C#N)CC3)cc2)c1C(N)=O
InChIInChI=1S/C27H29N7O/c1-27(2,17-29)19-12-14-34(15-13-19)21-10-8-20(9-11-21)31-26-23(24(30)35)22(16-28)32-25(33-26)18-6-4-3-5-7-18/h3-11,16,19,28H,12-15H2,1-2H3,(H2,30,35)(H,31,32,33)/b28-16+
InChIKeyILTIVVARJOGGEC-LQKURTRISA-N
MW467.58 g/mol
LogP4.75
Rot. Bonds7

About 4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide

4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide (PubChem CID 142449533) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide
PubChem CID142449533
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(-c2ccccc2)nc(Nc2ccc(N3CCC(C(C)(C)C#N)CC3)cc2)c1C(N)=O
InChIInChI=1S/C27H29N7O/c1-27(2,17-29)19-12-14-34(15-13-19)21-10-8-20(9-11-21)31-26-23(24(30)35)22(16-28)32-25(33-26)18-6-4-3-5-7-18/h3-11,16,19,28H,12-15H2,1-2H3,(H2,30,35)(H,31,32,33)/b28-16+
InChIKeyILTIVVARJOGGEC-LQKURTRISA-N
XLogP4.75
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416769
2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 142449636
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416760
2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane
CID 144539331
2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 123359759
4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
CID 89418193
2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 135220523
2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416797
hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate;phosphinous acid;dihydrate
CID 160765981
hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 89416796
3-[4-(4-aminopiperidin-1-yl)anilino]-5-methoxy-6-phenylpyrazine-2-carboxamide
CID 168769361
2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide
CID 135220225

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of 4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide (CID 142449533) is 4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide is [H]/N=C/c1nc(-c2ccccc2)nc(Nc2ccc(N3CCC(C(C)(C)C#N)CC3)cc2)c1C(N)=O.
What is the InChIKey of 4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide?
The InChIKey is ILTIVVARJOGGEC-LQKURTRISA-N. The full InChI is InChI=1S/C27H29N7O/c1-27(2,17-29)19-12-14-34(15-13-19)21-10-8-20(9-11-21)31-26-23(24(30)35)22(16-28)32-25(33-26)18-6-4-3-5-7-18/h3-11,16,19,28H,12-15H2,1-2H3,(H2,30,35)(H,31,32,33)/b28-16+.
What are the key properties of 4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide?
4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide has a molecular weight of 467.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 142449533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).