(E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine

C30H36F2N5O3P — CID 172585680

IUPAC(E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine
SMILESC=C(c1ccc(COc2nc(-c3c(OC)ncnc3C3CC3)ncc2OC)cc1P)N(/C=C(\C)C(C)(F)F)C(C)C
InChIInChI=1S/C30H36F2N5O3P/c1-17(2)37(14-18(3)30(5,31)32)19(4)22-11-8-20(12-24(22)41)15-40-28-23(38-6)13-33-27(36-28)25-26(21-9-10-21)34-16-35-29(25)39-7/h8,11-14,16-17,21H,4,9-10,15,41H2,1-3,5-7H3/b18-14+
InChIKeyCMCLUJQMQHREPA-NBVRZTHBSA-N
MW583.62 g/mol
LogP6.15
Rot. Bonds12

About (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine

(E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine (PubChem CID 172585680) has the molecular formula C30H36F2N5O3P and a molecular weight of 583.62 g/mol. Its IUPAC name is (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine
PubChem CID172585680
Molecular FormulaC30H36F2N5O3P
Molecular Weight583.62 g/mol
Exact Mass583.25
IUPAC Name(E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine
SMILESC=C(c1ccc(COc2nc(-c3c(OC)ncnc3C3CC3)ncc2OC)cc1P)N(/C=C(\C)C(C)(F)F)C(C)C
InChIInChI=1S/C30H36F2N5O3P/c1-17(2)37(14-18(3)30(5,31)32)19(4)22-11-8-20(12-24(22)41)15-40-28-23(38-6)13-33-27(36-28)25-26(21-9-10-21)34-16-35-29(25)39-7/h8,11-14,16-17,21H,4,9-10,15,41H2,1-3,5-7H3/b18-14+
InChIKeyCMCLUJQMQHREPA-NBVRZTHBSA-N
XLogP6.15
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine?
The IUPAC name of (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine (CID 172585680) is (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine.
What is the SMILES notation for (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine?
The canonical SMILES for (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine is C=C(c1ccc(COc2nc(-c3c(OC)ncnc3C3CC3)ncc2OC)cc1P)N(/C=C(\C)C(C)(F)F)C(C)C.
What is the InChIKey of (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine?
The InChIKey is CMCLUJQMQHREPA-NBVRZTHBSA-N. The full InChI is InChI=1S/C30H36F2N5O3P/c1-17(2)37(14-18(3)30(5,31)32)19(4)22-11-8-20(12-24(22)41)15-40-28-23(38-6)13-33-27(36-28)25-26(21-9-10-21)34-16-35-29(25)39-7/h8,11-14,16-17,21H,4,9-10,15,41H2,1-3,5-7H3/b18-14+.
What are the key properties of (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine?
(E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine has a molecular weight of 583.62 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine is sourced from PubChem (CID 172585680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).