2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C26H37N7O3 — CID 89416779

IUPAC2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN3CCC(CO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C26H37N7O3/c27-17-22-23(24(28)35)25(31-26(30-22)33-11-3-1-2-4-12-33)29-20-5-7-21(8-6-20)36-16-15-32-13-9-19(18-34)10-14-32/h5-8,17,19,27,34H,1-4,9-16,18H2,(H2,28,35)(H,29,30,31)/b27-17+
InChIKeyLMSSCXHJJQCITN-WPWMEQJKSA-N
MW495.63 g/mol
LogP2.78
Rot. Bonds10

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

2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416779) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416779
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN3CCC(CO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C26H37N7O3/c27-17-22-23(24(28)35)25(31-26(30-22)33-11-3-1-2-4-12-33)29-20-5-7-21(8-6-20)36-16-15-32-13-9-19(18-34)10-14-32/h5-8,17,19,27,34H,1-4,9-16,18H2,(H2,28,35)(H,29,30,31)/b27-17+
InChIKeyLMSSCXHJJQCITN-WPWMEQJKSA-N
XLogP2.78
TPSA140.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416779) is 2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN3CCC(CO)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is LMSSCXHJJQCITN-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H37N7O3/c27-17-22-23(24(28)35)25(31-26(30-22)33-11-3-1-2-4-12-33)29-20-5-7-21(8-6-20)36-16-15-32-13-9-19(18-34)10-14-32/h5-8,17,19,27,34H,1-4,9-16,18H2,(H2,28,35)(H,29,30,31)/b27-17+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).