N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C34H45F3N6O3S2 — CID 159010169

IUPACN-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@H](C)N4CCC(S(C)(=O)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C34H45F3N6O3S2/c1-21-16-28-23(3)24(6-7-30(28)43(21)19-22(2)42-14-10-27(11-15-42)48(5,44)45)20-41-12-8-25(9-13-41)38-31-29-17-26(18-34(35,36)37)47-32(29)40-33(39-31)46-4/h6-7,16-17,22,25,27H,8-15,18-20H2,1-5H3,(H,38,39,40)/t22-/m0/s1
InChIKeyYLJYZGUHCQASGZ-QFIPXVFZSA-N
MW706.90 g/mol
LogP6.35
Rot. Bonds10

About N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 159010169) has the molecular formula C34H45F3N6O3S2 and a molecular weight of 706.90 g/mol. Its IUPAC name is N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID159010169
Molecular FormulaC34H45F3N6O3S2
Molecular Weight706.90 g/mol
Exact Mass706.29
IUPAC NameN-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@H](C)N4CCC(S(C)(=O)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C34H45F3N6O3S2/c1-21-16-28-23(3)24(6-7-30(28)43(21)19-22(2)42-14-10-27(11-15-42)48(5,44)45)20-41-12-8-25(9-13-41)38-31-29-17-26(18-34(35,36)37)47-32(29)40-33(39-31)46-4/h6-7,16-17,22,25,27H,8-15,18-20H2,1-5H3,(H,38,39,40)/t22-/m0/s1
InChIKeyYLJYZGUHCQASGZ-QFIPXVFZSA-N
XLogP6.35
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.90
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile
CID 138497538
2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 159466538
N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 158971748
N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-propyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 159466539
1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 157331945
4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide
CID 138497516
N-[1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperidin-4-yl]propanamide;N-[1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperidin-4-yl]prop-2-enamide;1-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 159087906
1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 138497515
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
CID 158614898
1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 158017532
5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[(3R,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]propyl]-4-methylindole-2-carbonitrile
CID 130440643
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-6-ol
CID 159422553

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 159010169) is N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is COc1nc(NC2CCN(Cc3ccc4c(cc(C)n4C[C@H](C)N4CCC(S(C)(=O)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YLJYZGUHCQASGZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H45F3N6O3S2/c1-21-16-28-23(3)24(6-7-30(28)43(21)19-22(2)42-14-10-27(11-15-42)48(5,44)45)20-41-12-8-25(9-13-41)38-31-29-17-26(18-34(35,36)37)47-32(29)40-33(39-31)46-4/h6-7,16-17,22,25,27H,8-15,18-20H2,1-5H3,(H,38,39,40)/t22-/m0/s1.
What are the key properties of N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 706.90 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159010169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).