4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide

C24H34N8O — CID 89450296

IUPAC4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESC=C(/C=C(\C=C/C)c1cn(CCN)c(C2CCN(c3ncnc(N)c3C(N)=O)CC2)n1)CC
InChIInChI=1S/C24H34N8O/c1-4-6-18(13-16(3)5-2)19-14-32(12-9-25)23(30-19)17-7-10-31(11-8-17)24-20(22(27)33)21(26)28-15-29-24/h4,6,13-15,17H,3,5,7-12,25H2,1-2H3,(H2,27,33)(H2,26,28,29)/b6-4-,18-13+
InChIKeySYJVHBYHAQWSOO-PULYMLJFSA-N
MW450.59 g/mol
LogP2.62
Rot. Bonds9

About 4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide

4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 89450296) has the molecular formula C24H34N8O and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID89450296
Molecular FormulaC24H34N8O
Molecular Weight450.59 g/mol
Exact Mass450.29
IUPAC Name4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESC=C(/C=C(\C=C/C)c1cn(CCN)c(C2CCN(c3ncnc(N)c3C(N)=O)CC2)n1)CC
InChIInChI=1S/C24H34N8O/c1-4-6-18(13-16(3)5-2)19-14-32(12-9-25)23(30-19)17-7-10-31(11-8-17)24-20(22(27)33)21(26)28-15-29-24/h4,6,13-15,17H,3,5,7-12,25H2,1-2H3,(H2,27,33)(H2,26,28,29)/b6-4-,18-13+
InChIKeySYJVHBYHAQWSOO-PULYMLJFSA-N
XLogP2.62
TPSA141.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 89450296) is 4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is C=C(/C=C(\C=C/C)c1cn(CCN)c(C2CCN(c3ncnc(N)c3C(N)=O)CC2)n1)CC.
What is the InChIKey of 4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is SYJVHBYHAQWSOO-PULYMLJFSA-N. The full InChI is InChI=1S/C24H34N8O/c1-4-6-18(13-16(3)5-2)19-14-32(12-9-25)23(30-19)17-7-10-31(11-8-17)24-20(22(27)33)21(26)28-15-29-24/h4,6,13-15,17H,3,5,7-12,25H2,1-2H3,(H2,27,33)(H2,26,28,29)/b6-4-,18-13+.
What are the key properties of 4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?
4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[1-(2-aminoethyl)-4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89450296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).