4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol

C25H23N5O — CID 163973671

IUPAC4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nccc(-c3cc(CNCc4cccnc4)c4cc3-4)n2)cc1
InChIInChI=1S/C25H23N5O/c31-20-5-3-17(4-6-20)7-10-28-25-29-11-8-24(30-25)23-12-19(21-13-22(21)23)16-27-15-18-2-1-9-26-14-18/h1-6,8-9,11-14,27,31H,7,10,15-16H2,(H,28,29,30)
InChIKeySSFKDIQUBUWJMK-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.17
Rot. Bonds9

About 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol

4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 163973671) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID163973671
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nccc(-c3cc(CNCc4cccnc4)c4cc3-4)n2)cc1
InChIInChI=1S/C25H23N5O/c31-20-5-3-17(4-6-20)7-10-28-25-29-11-8-24(30-25)23-12-19(21-13-22(21)23)16-27-15-18-2-1-9-26-14-18/h1-6,8-9,11-14,27,31H,7,10,15-16H2,(H,28,29,30)
InChIKeySSFKDIQUBUWJMK-UHFFFAOYSA-N
XLogP4.17
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Related Compounds

4-[2-[[2-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117086266
4-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 171989075
4-[2-[[2-(pyridin-3-ylmethylamino)-7H-purin-6-yl]amino]ethyl]phenol
CID 117082288
4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
CID 174551670
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893601
2-(pyridin-3-ylmethylamino)pyrimidine-4-carbaldehyde
CID 53406427
4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603652
N-[2-(4-hydroxyphenyl)ethyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 108502983
4-chloro-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 82676696
1-(2-pyridin-3-ylethylamino)isoquinolin-7-ol
CID 106537689
N-(pyridin-3-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 63255523
4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117082814

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 163973671) is 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nccc(-c3cc(CNCc4cccnc4)c4cc3-4)n2)cc1.
What is the InChIKey of 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is SSFKDIQUBUWJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c31-20-5-3-17(4-6-20)7-10-28-25-29-11-8-24(30-25)23-12-19(21-13-22(21)23)16-27-15-18-2-1-9-26-14-18/h1-6,8-9,11-14,27,31H,7,10,15-16H2,(H,28,29,30).
What are the key properties of 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 409.49 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[4-[(pyridin-3-ylmethylamino)methyl]-2-bicyclo[3.1.0]hexa-1,3,5-trienyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 163973671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).