(2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate

C39H47FN6O4 — CID 69065808

IUPAC(2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCCC(C)NC(=O)CCc1cccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c1
InChIInChI=1S/C39H47FN6O4/c1-6-28(4)42-36(47)18-15-29-12-8-14-32(22-29)46(39(48)50-37-26(2)10-7-11-27(37)3)35-19-20-41-38(44-35)43-31-16-17-34(33(40)23-31)49-25-30-13-9-21-45(5)24-30/h7-8,10-12,14,16-17,19-20,22-23,28,30H,6,9,13,15,18,21,24-25H2,1-5H3,(H,42,47)(H,41,43,44)
InChIKeyFZUHGIBZVYEHOP-UHFFFAOYSA-N
MW682.84 g/mol
LogP7.88
Rot. Bonds13

About (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69065808) has the molecular formula C39H47FN6O4 and a molecular weight of 682.84 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID69065808
Molecular FormulaC39H47FN6O4
Molecular Weight682.84 g/mol
Exact Mass682.36
IUPAC Name(2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCCC(C)NC(=O)CCc1cccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c1
InChIInChI=1S/C39H47FN6O4/c1-6-28(4)42-36(47)18-15-29-12-8-14-32(22-29)46(39(48)50-37-26(2)10-7-11-27(37)3)35-19-20-41-38(44-35)43-31-16-17-34(33(40)23-31)49-25-30-13-9-21-45(5)24-30/h7-8,10-12,14,16-17,19-20,22-23,28,30H,6,9,13,15,18,21,24-25H2,1-5H3,(H,42,47)(H,41,43,44)
InChIKeyFZUHGIBZVYEHOP-UHFFFAOYSA-N
XLogP7.88
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456484
(2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
CID 69205007
(2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
CID 69067352
(2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
CID 69068498
(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]carbamate
CID 69066505
[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid
CID 154456367
(2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
CID 91425075
[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
CID 69066666
[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69203105
[(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69202694
(2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
CID 69071768
(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69062433

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (CID 69065808) is (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is CCC(C)NC(=O)CCc1cccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is FZUHGIBZVYEHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN6O4/c1-6-28(4)42-36(47)18-15-29-12-8-14-32(22-29)46(39(48)50-37-26(2)10-7-11-27(37)3)35-19-20-41-38(44-35)43-31-16-17-34(33(40)23-31)49-25-30-13-9-21-45(5)24-30/h7-8,10-12,14,16-17,19-20,22-23,28,30H,6,9,13,15,18,21,24-25H2,1-5H3,(H,42,47)(H,41,43,44).
What are the key properties of (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 682.84 g/mol, XLogP of 7.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[3-[3-(butan-2-ylamino)-3-oxopropyl]phenyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69065808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).