3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide

C33H42F3N7O5S — CID 46206330

IUPAC3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide
SMILESCOc1cc(C(=O)N[C@H]2CCCN(C3CCOCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H42F3N7O5S/c1-21-7-8-23(28(16-21)42(2)49(4,45)46)18-37-30-26(33(34,35)36)19-38-32(41-30)40-27-10-9-22(17-29(27)47-3)31(44)39-24-6-5-13-43(20-24)25-11-14-48-15-12-25/h7-10,16-17,19,24-25H,5-6,11-15,18,20H2,1-4H3,(H,39,44)(H2,37,38,40,41)/t24-/m0/s1
InChIKeyPWWJZNHQLHURML-DEOSSOPVSA-N
MW705.80 g/mol
LogP4.94
Rot. Bonds11

About 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide (PubChem CID 46206330) has the molecular formula C33H42F3N7O5S and a molecular weight of 705.80 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide
PubChem CID46206330
Molecular FormulaC33H42F3N7O5S
Molecular Weight705.80 g/mol
Exact Mass705.29
IUPAC Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide
SMILESCOc1cc(C(=O)N[C@H]2CCCN(C3CCOCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H42F3N7O5S/c1-21-7-8-23(28(16-21)42(2)49(4,45)46)18-37-30-26(33(34,35)36)19-38-32(41-30)40-27-10-9-22(17-29(27)47-3)31(44)39-24-6-5-13-43(20-24)25-11-14-48-15-12-25/h7-10,16-17,19,24-25H,5-6,11-15,18,20H2,1-4H3,(H,39,44)(H2,37,38,40,41)/t24-/m0/s1
InChIKeyPWWJZNHQLHURML-DEOSSOPVSA-N
XLogP4.94
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.80
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide?
The IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide (CID 46206330) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide is COc1cc(C(=O)N[C@H]2CCCN(C3CCOCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide?
The InChIKey is PWWJZNHQLHURML-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H42F3N7O5S/c1-21-7-8-23(28(16-21)42(2)49(4,45)46)18-37-30-26(33(34,35)36)19-38-32(41-30)40-27-10-9-22(17-29(27)47-3)31(44)39-24-6-5-13-43(20-24)25-11-14-48-15-12-25/h7-10,16-17,19,24-25H,5-6,11-15,18,20H2,1-4H3,(H,39,44)(H2,37,38,40,41)/t24-/m0/s1.
What are the key properties of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide?
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide has a molecular weight of 705.80 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]benzamide is sourced from PubChem (CID 46206330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).