N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H25F3N4O2S — CID 58533352

IUPACN-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)CCCC(F)=C(F)F)CC1
InChIInChI=1S/C19H25F3N4O2S/c1-26(19-15-8-9-23-18(15)24-12-25-19)14-6-4-13(5-7-14)11-29(27,28)10-2-3-16(20)17(21)22/h8-9,12-14H,2-7,10-11H2,1H3,(H,23,24,25)
InChIKeyHNZMBNVKWKFXMZ-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.23
Rot. Bonds8

About N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58533352) has the molecular formula C19H25F3N4O2S and a molecular weight of 430.50 g/mol. Its IUPAC name is N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58533352
Molecular FormulaC19H25F3N4O2S
Molecular Weight430.50 g/mol
Exact Mass430.17
IUPAC NameN-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)CCCC(F)=C(F)F)CC1
InChIInChI=1S/C19H25F3N4O2S/c1-26(19-15-8-9-23-18(15)24-12-25-19)14-6-4-13(5-7-14)11-29(27,28)10-2-3-16(20)17(21)22/h8-9,12-14H,2-7,10-11H2,1H3,(H,23,24,25)
InChIKeyHNZMBNVKWKFXMZ-UHFFFAOYSA-N
XLogP4.23
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58533364
N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868867
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
N-[4-[[S-(2-methoxyethyl)-N-methylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155041953
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 75630720
(3R,4S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 51354807
N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158116906
N-[4-[(benzylsulfonimidoyl)methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155042210
[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 58293101
N-methyl-N-[4-[[(4-methylphenyl)methylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 163826512

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58533352) is N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)CCCC(F)=C(F)F)CC1.
What is the InChIKey of N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HNZMBNVKWKFXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2S/c1-26(19-15-8-9-23-18(15)24-12-25-19)14-6-4-13(5-7-14)11-29(27,28)10-2-3-16(20)17(21)22/h8-9,12-14H,2-7,10-11H2,1H3,(H,23,24,25).
What are the key properties of N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 430.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58533352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).