(Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine

C25H32F4N8O — CID 163887790

IUPAC(Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine
SMILES[H]/N=C/c1cnc(-c2c(OC)nc(C)nc2C2CC2)nc1N/C(=C/CC)N(/C=C(\NC)C(F)(F)F)C(C)CF
InChIInChI=1S/C25H32F4N8O/c1-6-7-19(37(14(2)10-26)13-18(31-4)25(27,28)29)35-22-17(11-30)12-32-23(36-22)20-21(16-8-9-16)33-15(3)34-24(20)38-5/h7,11-14,16,30-31H,6,8-10H2,1-5H3,(H,32,35,36)/b18-13-,19-7-,30-11+
InChIKeyPYXQVPYBXAVLKT-VWVCGHQDSA-N
MW536.58 g/mol
LogP5.07
Rot. Bonds12

About (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine

(Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine (PubChem CID 163887790) has the molecular formula C25H32F4N8O and a molecular weight of 536.58 g/mol. Its IUPAC name is (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine
PubChem CID163887790
Molecular FormulaC25H32F4N8O
Molecular Weight536.58 g/mol
Exact Mass536.26
IUPAC Name(Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine
SMILES[H]/N=C/c1cnc(-c2c(OC)nc(C)nc2C2CC2)nc1N/C(=C/CC)N(/C=C(\NC)C(F)(F)F)C(C)CF
InChIInChI=1S/C25H32F4N8O/c1-6-7-19(37(14(2)10-26)13-18(31-4)25(27,28)29)35-22-17(11-30)12-32-23(36-22)20-21(16-8-9-16)33-15(3)34-24(20)38-5/h7,11-14,16,30-31H,6,8-10H2,1-5H3,(H,32,35,36)/b18-13-,19-7-,30-11+
InChIKeyPYXQVPYBXAVLKT-VWVCGHQDSA-N
XLogP5.07
TPSA111.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine?
The IUPAC name of (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine (CID 163887790) is (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine.
What is the SMILES notation for (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine?
The canonical SMILES for (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine is [H]/N=C/c1cnc(-c2c(OC)nc(C)nc2C2CC2)nc1N/C(=C/CC)N(/C=C(\NC)C(F)(F)F)C(C)CF.
What is the InChIKey of (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine?
The InChIKey is PYXQVPYBXAVLKT-VWVCGHQDSA-N. The full InChI is InChI=1S/C25H32F4N8O/c1-6-7-19(37(14(2)10-26)13-18(31-4)25(27,28)29)35-22-17(11-30)12-32-23(36-22)20-21(16-8-9-16)33-15(3)34-24(20)38-5/h7,11-14,16,30-31H,6,8-10H2,1-5H3,(H,32,35,36)/b18-13-,19-7-,30-11+.
What are the key properties of (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine?
(Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine has a molecular weight of 536.58 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[2-(4-cyclopropyl-6-methoxy-2-methylpyrimidin-5-yl)-5-methanimidoylpyrimidin-4-yl]-1-N'-(1-fluoropropan-2-yl)-1-N'-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]but-1-ene-1,1-diamine is sourced from PubChem (CID 163887790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).