N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol

C51H56N6O5 — CID 143887445

IUPACN-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol
SMILESC=C(/C=C\C=C/C)/C(C)=C(/O)c1ccccc1.O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1)N1CCN(CCOCCO)CC1
InChIInChI=1S/C35H38N6O4.C16H18O/c42-22-24-44-23-21-40-17-19-41(20-18-40)35(43)39-29-13-11-26(12-14-29)15-16-36-33-31-30(27-7-3-1-4-8-27)32(28-9-5-2-6-10-28)45-34(31)38-25-37-33;1-4-5-7-10-13(2)14(3)16(17)15-11-8-6-9-12-15/h1-14,25,42H,15-24H2,(H,39,43)(H,36,37,38);4-12,17H,2H2,1,3H3/b;5-4-,10-7-,16-14+
InChIKeyJXQZJNKRSLFOKN-ZGMUGAIYSA-N
MW833.05 g/mol
LogP10.03
Rot. Bonds16

About N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol

N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol (PubChem CID 143887445) has the molecular formula C51H56N6O5 and a molecular weight of 833.05 g/mol. Its IUPAC name is N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol.

Molecular Properties

Compound NameN-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol
PubChem CID143887445
Molecular FormulaC51H56N6O5
Molecular Weight833.05 g/mol
Exact Mass832.43
IUPAC NameN-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol
SMILESC=C(/C=C\C=C/C)/C(C)=C(/O)c1ccccc1.O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1)N1CCN(CCOCCO)CC1
InChIInChI=1S/C35H38N6O4.C16H18O/c42-22-24-44-23-21-40-17-19-41(20-18-40)35(43)39-29-13-11-26(12-14-29)15-16-36-33-31-30(27-7-3-1-4-8-27)32(28-9-5-2-6-10-28)45-34(31)38-25-37-33;1-4-5-7-10-13(2)14(3)16(17)15-11-8-6-9-12-15/h1-14,25,42H,15-24H2,(H,39,43)(H,36,37,38);4-12,17H,2H2,1,3H3/b;5-4-,10-7-,16-14+
InChIKeyJXQZJNKRSLFOKN-ZGMUGAIYSA-N
XLogP10.03
TPSA136.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea
CID 146792793
N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene
CID 143887443
1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea
CID 143887477
N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 11663866
1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-[4-[2-[[4-[5-(4-hydroxyphenyl)-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]furo[2,3-d]pyrimidin-6-yl]phenoxy]methyl]morpholin-4-yl]phenyl]urea
CID 143887502
(4-methylpiperazin-1-yl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone
CID 58603256
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane
CID 143163768
6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid
CID 123756905
N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 58603273
4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid
CID 20873466
6-[[5-[4-(ethylamino)phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
CID 58016772
2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate
CID 59268622

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol?
The IUPAC name of N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol (CID 143887445) is N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol.
What is the SMILES notation for N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol?
The canonical SMILES for N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol is C=C(/C=C\C=C/C)/C(C)=C(/O)c1ccccc1.O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1)N1CCN(CCOCCO)CC1.
What is the InChIKey of N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol?
The InChIKey is JXQZJNKRSLFOKN-ZGMUGAIYSA-N. The full InChI is InChI=1S/C35H38N6O4.C16H18O/c42-22-24-44-23-21-40-17-19-41(20-18-40)35(43)39-29-13-11-26(12-14-29)15-16-36-33-31-30(27-7-3-1-4-8-27)32(28-9-5-2-6-10-28)45-34(31)38-25-37-33;1-4-5-7-10-13(2)14(3)16(17)15-11-8-6-9-12-15/h1-14,25,42H,15-24H2,(H,39,43)(H,36,37,38);4-12,17H,2H2,1,3H3/b;5-4-,10-7-,16-14+.
What are the key properties of N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol?
N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol has a molecular weight of 833.05 g/mol, XLogP of 10.03, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide;(1E,4Z,6Z)-2-methyl-3-methylidene-1-phenylocta-1,4,6-trien-1-ol is sourced from PubChem (CID 143887445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).