2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide

C23H31N7O2 — CID 89416750

IUPAC2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C23H31N7O2/c24-15-19-20(21(25)32)22(28-23(27-19)30-11-3-1-2-4-12-30)26-16-5-7-17(8-6-16)29-13-9-18(31)10-14-29/h5-8,15,18,24,31H,1-4,9-14H2,(H2,25,32)(H,26,27,28)/b24-15+
InChIKeyALFCNHMPDCHYPP-BUVRLJJBSA-N
MW437.55 g/mol
LogP2.66
Rot. Bonds6

About 2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416750) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416750
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C23H31N7O2/c24-15-19-20(21(25)32)22(28-23(27-19)30-11-3-1-2-4-12-30)26-16-5-7-17(8-6-16)29-13-9-18(31)10-14-29/h5-8,15,18,24,31H,1-4,9-14H2,(H2,25,32)(H,26,27,28)/b24-15+
InChIKeyALFCNHMPDCHYPP-BUVRLJJBSA-N
XLogP2.66
TPSA131.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Gusacitinib
CID 71269142
2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340666
2-(4-hydroxypiperidin-1-yl)-4-(3-(trifluoromethyl)phenylamino)pyrido[4,3-d]pyrimidin-5(6H)-one
CID 58494270
4-Benzylamino-2-{[4-(4-hydroxypiperidin-1-yl)phenyl]amino}pyrimidine-5-carboxamide
CID 44561428
US9868729, Example 258
CID 58014879
US9868729, Example 65
CID 58014917
US9868729, Example 236
CID 58014949
US10183944, Example 191
CID 89416760
US10183944, Example 189
CID 89416761
US10183944, Example 192
CID 89416762
US10183944, Example 190
CID 89416763
US10183944, Example 195
CID 89416767

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416750) is 2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(O)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is ALFCNHMPDCHYPP-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H31N7O2/c24-15-19-20(21(25)32)22(28-23(27-19)30-11-3-1-2-4-12-30)26-16-5-7-17(8-6-16)29-13-9-18(31)10-14-29/h5-8,15,18,24,31H,1-4,9-14H2,(H2,25,32)(H,26,27,28)/b24-15+.
What are the key properties of 2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).