(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C41H51FN6O4 — CID 69070270

IUPAC(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
SMILESCCC(C)NC(=O)Cc1cccc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1
InChIInChI=1S/C41H51FN6O4/c1-6-31(5)44-38(49)25-32-12-10-13-33(24-32)27-48(41(50)52-39-29(3)22-28(2)23-30(39)4)37-16-17-43-40(46-37)45-34-14-15-36(35(42)26-34)51-21-11-20-47-18-8-7-9-19-47/h10,12-17,22-24,26,31H,6-9,11,18-21,25,27H2,1-5H3,(H,44,49)(H,43,45,46)
InChIKeyFZPYVXBAEZEOIX-UHFFFAOYSA-N
MW710.90 g/mol
LogP8.20
Rot. Bonds15

About (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 69070270) has the molecular formula C41H51FN6O4 and a molecular weight of 710.90 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
PubChem CID69070270
Molecular FormulaC41H51FN6O4
Molecular Weight710.90 g/mol
Exact Mass710.40
IUPAC Name(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
SMILESCCC(C)NC(=O)Cc1cccc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1
InChIInChI=1S/C41H51FN6O4/c1-6-31(5)44-38(49)25-32-12-10-13-33(24-32)27-48(41(50)52-39-29(3)22-28(2)23-30(39)4)37-16-17-43-40(46-37)45-34-14-15-36(35(42)26-34)51-21-11-20-47-18-8-7-9-19-47/h10,12-17,22-24,26,31H,6-9,11,18-21,25,27H2,1-5H3,(H,44,49)(H,43,45,46)
InChIKeyFZPYVXBAEZEOIX-UHFFFAOYSA-N
XLogP8.20
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 69070270) is (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is CCC(C)NC(=O)Cc1cccc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The InChIKey is FZPYVXBAEZEOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51FN6O4/c1-6-31(5)44-38(49)25-32-12-10-13-33(24-32)27-48(41(50)52-39-29(3)22-28(2)23-30(39)4)37-16-17-43-40(46-37)45-34-14-15-36(35(42)26-34)51-21-11-20-47-18-8-7-9-19-47/h10,12-17,22-24,26,31H,6-9,11,18-21,25,27H2,1-5H3,(H,44,49)(H,43,45,46).
What are the key properties of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 710.90 g/mol, XLogP of 8.20, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69070270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).