(E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide

C39H35ClFN5O3 — CID 59322520

IUPAC(E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C39H35ClFN5O3/c1-46(2)20-8-15-34(47)44-32-14-7-12-29(22-32)35-36-38(42-25-43-39(36)49-37(35)28-10-4-3-5-11-28)45-33(27-16-18-30(40)19-17-27)24-48-23-26-9-6-13-31(41)21-26/h3-19,21-22,25,33H,20,23-24H2,1-2H3,(H,44,47)(H,42,43,45)/b15-8+/t33-/m1/s1
InChIKeyUHLCFUQTVQUVHK-BLEQRWLVSA-N
MW676.19 g/mol
LogP8.78
Rot. Bonds13

About (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 59322520) has the molecular formula C39H35ClFN5O3 and a molecular weight of 676.19 g/mol. Its IUPAC name is (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID59322520
Molecular FormulaC39H35ClFN5O3
Molecular Weight676.19 g/mol
Exact Mass675.24
IUPAC Name(E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C39H35ClFN5O3/c1-46(2)20-8-15-34(47)44-32-14-7-12-29(22-32)35-36-38(42-25-43-39(36)49-37(35)28-10-4-3-5-11-28)45-33(27-16-18-30(40)19-17-27)24-48-23-26-9-6-13-31(41)21-26/h3-19,21-22,25,33H,20,23-24H2,1-2H3,(H,44,47)(H,42,43,45)/b15-8+/t33-/m1/s1
InChIKeyUHLCFUQTVQUVHK-BLEQRWLVSA-N
XLogP8.78
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.19
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
CID 46212974
N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 90976956
(E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 59322678
(E)-4-(dimethylamino)-N-[3-[4-[(2-hydroxy-1-phenylethyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
CID 68593347
(E)-4-(dimethylamino)-N-[3-[4-[(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
CID 175477111
[(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate
CID 59322656
(2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 89065812
4-(dimethylamino)-1-[3-[[2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 75150437
4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide
CID 91059330
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 59322515
N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 90947863

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 59322520) is (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccc(Cl)cc4)c23)c1.
What is the InChIKey of (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is UHLCFUQTVQUVHK-BLEQRWLVSA-N. The full InChI is InChI=1S/C39H35ClFN5O3/c1-46(2)20-8-15-34(47)44-32-14-7-12-29(22-32)35-36-38(42-25-43-39(36)49-37(35)28-10-4-3-5-11-28)45-33(27-16-18-30(40)19-17-27)24-48-23-26-9-6-13-31(41)21-26/h3-19,21-22,25,33H,20,23-24H2,1-2H3,(H,44,47)(H,42,43,45)/b15-8+/t33-/m1/s1.
What are the key properties of (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 676.19 g/mol, XLogP of 8.78, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 59322520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).