N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine

C27H31FN4O3S — CID 123265204

IUPACN-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine
SMILESC=C(C)c1ccc(-c2cc(Nc3cc(CS(C)(=O)=O)cc(C(F)(CC)C(=C)C)n3)ncn2)c(OC)c1
InChIInChI=1S/C27H31FN4O3S/c1-8-27(28,18(4)5)24-11-19(15-36(7,33)34)12-26(31-24)32-25-14-22(29-16-30-25)21-10-9-20(17(2)3)13-23(21)35-6/h9-14,16H,2,4,8,15H2,1,3,5-7H3,(H,29,30,31,32)
InChIKeyWZOBJJZWCXOFGQ-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.02
Rot. Bonds10

About N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine

N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine (PubChem CID 123265204) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine
PubChem CID123265204
Molecular FormulaC27H31FN4O3S
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC NameN-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine
SMILESC=C(C)c1ccc(-c2cc(Nc3cc(CS(C)(=O)=O)cc(C(F)(CC)C(=C)C)n3)ncn2)c(OC)c1
InChIInChI=1S/C27H31FN4O3S/c1-8-27(28,18(4)5)24-11-19(15-36(7,33)34)12-26(31-24)32-25-14-22(29-16-30-25)21-10-9-20(17(2)3)13-23(21)35-6/h9-14,16H,2,4,8,15H2,1,3,5-7H3,(H,29,30,31,32)
InChIKeyWZOBJJZWCXOFGQ-UHFFFAOYSA-N
XLogP6.02
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxy-4-prop-1-en-2-ylphenyl)-N-[6-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-4-amine
CID 123283885
N-[[2-[[6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-yl]amino]-6-methyl-4-pyridinyl]methyl]-N-methylhydroxylamine
CID 123491502
6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine
CID 123684441
4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576285
1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
CID 58550533
N-[[3-[[6-(4-chloro-2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
CID 70816762
N-[3-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67609910
N-butyl-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 69178153
N-[3-(tert-butylsulfonylmethyl)phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
CID 66576431
6-(3,4-dimethoxyphenyl)-N-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 72695659
N-(2-methoxyethyl)-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 68913146
5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 147683909

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine?
The IUPAC name of N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine (CID 123265204) is N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine is C=C(C)c1ccc(-c2cc(Nc3cc(CS(C)(=O)=O)cc(C(F)(CC)C(=C)C)n3)ncn2)c(OC)c1.
What is the InChIKey of N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine?
The InChIKey is WZOBJJZWCXOFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-8-27(28,18(4)5)24-11-19(15-36(7,33)34)12-26(31-24)32-25-14-22(29-16-30-25)21-10-9-20(17(2)3)13-23(21)35-6/h9-14,16H,2,4,8,15H2,1,3,5-7H3,(H,29,30,31,32).
What are the key properties of N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine?
N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine has a molecular weight of 510.64 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-fluoro-2-methylpent-1-en-3-yl)-4-(methylsulfonylmethyl)-2-pyridinyl]-6-(2-methoxy-4-prop-1-en-2-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 123265204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).