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

C29H43F3N6O3S — CID 58200952

IUPACN-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H43F3N6O3S/c1-19-15-23(26(41-6)17-25(19)37-11-13-38(14-12-37)28(2,3)4)35-27-33-18-21(29(30,31)32)22(34-27)16-20-9-8-10-24(20)36(5)42(7,39)40/h15,17-18,20,24H,8-14,16H2,1-7H3,(H,33,34,35)/t20-,24+/m0/s1
InChIKeyDTTZRMHYEFQLHV-GBXCKJPGSA-N
MW612.76 g/mol
LogP5.08
Rot. Bonds8

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

N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide (PubChem CID 58200952) has the molecular formula C29H43F3N6O3S and a molecular weight of 612.76 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide
PubChem CID58200952
Molecular FormulaC29H43F3N6O3S
Molecular Weight612.76 g/mol
Exact Mass612.31
IUPAC NameN-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H43F3N6O3S/c1-19-15-23(26(41-6)17-25(19)37-11-13-38(14-12-37)28(2,3)4)35-27-33-18-21(29(30,31)32)22(34-27)16-20-9-8-10-24(20)36(5)42(7,39)40/h15,17-18,20,24H,8-14,16H2,1-7H3,(H,33,34,35)/t20-,24+/m0/s1
InChIKeyDTTZRMHYEFQLHV-GBXCKJPGSA-N
XLogP5.08
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-10-yl]-N-methylmethanesulfonamide
CID 56946736
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 72724724
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine
CID 72724868
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine
CID 72724869
8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine
CID 72724870
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 72725641
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
CID 155553696
US11253516, Example 31
CID 142497273
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine
CID 72724725
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 72725640
US20240352000, Example 8
CID 166475710
US20240352000, Example 9
CID 166475731

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide (CID 58200952) is N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCC[C@H]2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide?
The InChIKey is DTTZRMHYEFQLHV-GBXCKJPGSA-N. The full InChI is InChI=1S/C29H43F3N6O3S/c1-19-15-23(26(41-6)17-25(19)37-11-13-38(14-12-37)28(2,3)4)35-27-33-18-21(29(30,31)32)22(34-27)16-20-9-8-10-24(20)36(5)42(7,39)40/h15,17-18,20,24H,8-14,16H2,1-7H3,(H,33,34,35)/t20-,24+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide?
N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide has a molecular weight of 612.76 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58200952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).