N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H31N5O4S2 — CID 58293132

IUPACN-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H]1CN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C[C@H]1S(C)(=O)=O
InChIInChI=1S/C20H31N5O4S2/c1-14-10-25(11-18(14)30(3,26)27)31(28,29)12-15-4-6-16(7-5-15)24(2)20-17-8-9-21-19(17)22-13-23-20/h8-9,13-16,18H,4-7,10-12H2,1-3H3,(H,21,22,23)/t14-,15?,16?,18+/m0/s1
InChIKeyBOAYVSBCRKNFQI-MMIPBJDJSA-N
MW469.63 g/mol
LogP1.65
Rot. Bonds6

About N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293132) has the molecular formula C20H31N5O4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58293132
Molecular FormulaC20H31N5O4S2
Molecular Weight469.63 g/mol
Exact Mass469.18
IUPAC NameN-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H]1CN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C[C@H]1S(C)(=O)=O
InChIInChI=1S/C20H31N5O4S2/c1-14-10-25(11-18(14)30(3,26)27)31(28,29)12-15-4-6-16(7-5-15)24(2)20-17-8-9-21-19(17)22-13-23-20/h8-9,13-16,18H,4-7,10-12H2,1-3H3,(H,21,22,23)/t14-,15?,16?,18+/m0/s1
InChIKeyBOAYVSBCRKNFQI-MMIPBJDJSA-N
XLogP1.65
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
N-methyl-N-[4-[(3-methylsulfonylpyrrolidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67221769
[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 58293101
N-[4-[[3-(benzenesulfonyl)azetidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293168
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
(3R,4S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 51354807
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 75630720
N-[4-[[4-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354538
N-methyl-N-[4-[[3-(2-methylpropoxy)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354535
tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate
CID 58293170
N-methyl-N-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293208
N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293111

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293132) is N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@H]1CN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C[C@H]1S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BOAYVSBCRKNFQI-MMIPBJDJSA-N. The full InChI is InChI=1S/C20H31N5O4S2/c1-14-10-25(11-18(14)30(3,26)27)31(28,29)12-15-4-6-16(7-5-15)24(2)20-17-8-9-21-19(17)22-13-23-20/h8-9,13-16,18H,4-7,10-12H2,1-3H3,(H,21,22,23)/t14-,15?,16?,18+/m0/s1.
What are the key properties of N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 469.63 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).