(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide

C25H32N8O — CID 170628376

IUPAC(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide
SMILES[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCCN(c2ccnc(C#CCNCCC)n2)CC1
InChIInChI=1S/C25H32N8O/c1-2-11-29-12-5-9-23-30-13-10-24(31-23)33-15-6-14-32(16-17-33)21(25(27)28)18-20(26)19-7-3-4-8-22(19)34/h3-4,7-8,10,13,18,26,29,34H,2,6,11-12,14-17H2,1H3,(H3,27,28)/b21-18+,26-20-
InChIKeyINZRQJCNGAYRMR-DLFMKZCDSA-N
MW460.59 g/mol
LogP1.93
Rot. Bonds8

About (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide

(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide (PubChem CID 170628376) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide.

Molecular Properties

Compound Name(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide
PubChem CID170628376
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide
SMILES[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCCN(c2ccnc(C#CCNCCC)n2)CC1
InChIInChI=1S/C25H32N8O/c1-2-11-29-12-5-9-23-30-13-10-24(31-23)33-15-6-14-32(16-17-33)21(25(27)28)18-20(26)19-7-3-4-8-22(19)34/h3-4,7-8,10,13,18,26,29,34H,2,6,11-12,14-17H2,1H3,(H3,27,28)/b21-18+,26-20-
InChIKeyINZRQJCNGAYRMR-DLFMKZCDSA-N
XLogP1.93
TPSA138.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide?
The IUPAC name of (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide (CID 170628376) is (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide.
What is the SMILES notation for (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide?
The canonical SMILES for (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide is [H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCCN(c2ccnc(C#CCNCCC)n2)CC1.
What is the InChIKey of (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide?
The InChIKey is INZRQJCNGAYRMR-DLFMKZCDSA-N. The full InChI is InChI=1S/C25H32N8O/c1-2-11-29-12-5-9-23-30-13-10-24(31-23)33-15-6-14-32(16-17-33)21(25(27)28)18-20(26)19-7-3-4-8-22(19)34/h3-4,7-8,10,13,18,26,29,34H,2,6,11-12,14-17H2,1H3,(H3,27,28)/b21-18+,26-20-.
What are the key properties of (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide?
(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide has a molecular weight of 460.59 g/mol, XLogP of 1.93, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide is sourced from PubChem (CID 170628376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).