N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide

C28H42F3N7O3S — CID 46916577

IUPACN-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(N[C@@H]2CCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H42F3N7O3S/c1-18-15-21(24(41-6)16-23(18)37-11-13-38(14-12-37)27(2,3)4)34-26-32-17-19(28(29,30)31)25(35-26)33-20-9-8-10-22(20)36(5)42(7,39)40/h15-17,20,22H,8-14H2,1-7H3,(H2,32,33,34,35)/t20-,22-/m1/s1
InChIKeyOTVNDQLDHAGLSY-IFMALSPDSA-N
MW613.75 g/mol
LogP4.70
Rot. Bonds8

About N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide

N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide (PubChem CID 46916577) has the molecular formula C28H42F3N7O3S and a molecular weight of 613.75 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide
PubChem CID46916577
Molecular FormulaC28H42F3N7O3S
Molecular Weight613.75 g/mol
Exact Mass613.30
IUPAC NameN-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(N[C@@H]2CCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H42F3N7O3S/c1-18-15-21(24(41-6)16-23(18)37-11-13-38(14-12-37)27(2,3)4)34-26-32-17-19(28(29,30)31)25(35-26)33-20-9-8-10-22(20)36(5)42(7,39)40/h15-17,20,22H,8-14H2,1-7H3,(H2,32,33,34,35)/t20-,22-/m1/s1
InChIKeyOTVNDQLDHAGLSY-IFMALSPDSA-N
XLogP4.70
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.75
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide (CID 46916577) is N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(N[C@@H]2CCC[C@H]2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide?
The InChIKey is OTVNDQLDHAGLSY-IFMALSPDSA-N. The full InChI is InChI=1S/C28H42F3N7O3S/c1-18-15-21(24(41-6)16-23(18)37-11-13-38(14-12-37)27(2,3)4)34-26-32-17-19(28(29,30)31)25(35-26)33-20-9-8-10-22(20)36(5)42(7,39)40/h15-17,20,22H,8-14H2,1-7H3,(H2,32,33,34,35)/t20-,22-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide?
N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide has a molecular weight of 613.75 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46916577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).