N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine

C33H39FN6O4S2 — CID 58377317

IUPACN-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCOc1cccc(-c2nc(N(C)CC3CC3)sc2-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1
InChIInChI=1S/C33H39FN6O4S2/c1-39(21-22-7-8-22)33-38-30(23-5-4-6-26(19-23)43-2)31(45-33)28-11-14-35-32(37-28)36-24-9-10-29(27(34)20-24)44-25-12-15-40(16-13-25)17-18-46(3,41)42/h4-6,9-11,14,19-20,22,25H,7-8,12-13,15-18,21H2,1-3H3,(H,35,36,37)
InChIKeyCFXUNRGBJJXSCS-UHFFFAOYSA-N
MW666.85 g/mol
LogP5.89
Rot. Bonds13

About N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine

N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 58377317) has the molecular formula C33H39FN6O4S2 and a molecular weight of 666.85 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
PubChem CID58377317
Molecular FormulaC33H39FN6O4S2
Molecular Weight666.85 g/mol
Exact Mass666.25
IUPAC NameN-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCOc1cccc(-c2nc(N(C)CC3CC3)sc2-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1
InChIInChI=1S/C33H39FN6O4S2/c1-39(21-22-7-8-22)33-38-30(23-5-4-6-26(19-23)43-2)31(45-33)28-11-14-35-32(37-28)36-24-9-10-29(27(34)20-24)44-25-12-15-40(16-13-25)17-18-46(3,41)42/h4-6,9-11,14,19-20,22,25H,7-8,12-13,15-18,21H2,1-3H3,(H,35,36,37)
InChIKeyCFXUNRGBJJXSCS-UHFFFAOYSA-N
XLogP5.89
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine (CID 58377317) is N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine is COc1cccc(-c2nc(N(C)CC3CC3)sc2-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine?
The InChIKey is CFXUNRGBJJXSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O4S2/c1-39(21-22-7-8-22)33-38-30(23-5-4-6-26(19-23)43-2)31(45-33)28-11-14-35-32(37-28)36-24-9-10-29(27(34)20-24)44-25-12-15-40(16-13-25)17-18-46(3,41)42/h4-6,9-11,14,19-20,22,25H,7-8,12-13,15-18,21H2,1-3H3,(H,35,36,37).
What are the key properties of N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine?
N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 666.85 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 58377317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).