2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

C23H29N9O — CID 89416768

IUPAC2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C23H29N9O/c24-8-5-16-6-11-32(12-7-16)23-29-19(15-25)20(21(26)33)22(30-23)28-17-1-3-18(4-2-17)31-13-9-27-10-14-31/h1-4,15-16,25,27H,5-7,9-14H2,(H2,26,33)(H,28,29,30)/b25-15+
InChIKeyAKJJKLBDNXRNNX-MFKUBSTISA-N
MW447.55 g/mol
LogP1.86
Rot. Bonds7

About 2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 89416768) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID89416768
Molecular FormulaC23H29N9O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C23H29N9O/c24-8-5-16-6-11-32(12-7-16)23-29-19(15-25)20(21(26)33)22(30-23)28-17-1-3-18(4-2-17)31-13-9-27-10-14-31/h1-4,15-16,25,27H,5-7,9-14H2,(H2,26,33)(H,28,29,30)/b25-15+
InChIKeyAKJJKLBDNXRNNX-MFKUBSTISA-N
XLogP1.86
TPSA147.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (CID 89416768) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCNCC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is AKJJKLBDNXRNNX-MFKUBSTISA-N. The full InChI is InChI=1S/C23H29N9O/c24-8-5-16-6-11-32(12-7-16)23-29-19(15-25)20(21(26)33)22(30-23)28-17-1-3-18(4-2-17)31-13-9-27-10-14-31/h1-4,15-16,25,27H,5-7,9-14H2,(H2,26,33)(H,28,29,30)/b25-15+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperidin-1-yl]-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 89416768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).