N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide

C15H27FN6O2S — CID 128973378

IUPACN-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide
SMILESCN(CCNS(C)(=O)=O)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1
InChIInChI=1S/C15H27FN6O2S/c1-20(2)15-17-6-5-14(19-15)22-10-12(16)9-13(22)11-21(3)8-7-18-25(4,23)24/h5-6,12-13,18H,7-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyJXOMRAWRMYJXRO-STQMWFEESA-N
MW374.49 g/mol
LogP-0.06
Rot. Bonds8

About N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide

N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide (PubChem CID 128973378) has the molecular formula C15H27FN6O2S and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide
PubChem CID128973378
Molecular FormulaC15H27FN6O2S
Molecular Weight374.49 g/mol
Exact Mass374.19
IUPAC NameN-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide
SMILESCN(CCNS(C)(=O)=O)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1
InChIInChI=1S/C15H27FN6O2S/c1-20(2)15-17-6-5-14(19-15)22-10-12(16)9-13(22)11-21(3)8-7-18-25(4,23)24/h5-6,12-13,18H,7-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyJXOMRAWRMYJXRO-STQMWFEESA-N
XLogP-0.06
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227085
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-propan-2-ylpyrimidin-2-amine
CID 58227157
N-cyclopentyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227252
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine
CID 58227255
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine
CID 58227319
N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227326
(3R)-N-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-amine
CID 118720438
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-propan-2-ylpyrimidin-2-amine
CID 118725542
4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 50960313
N,N-dimethyl-4-(2-(pyrrolidin-1-yl)pyrimidin-4-yl)piperazine-1-sulfonamide
CID 70702996
4-(4-(Methylsulfonyl)piperazin-1-yl)-2-(piperidin-1-yl)pyrimidine
CID 70703102
4-(4-(Methylsulfonyl)piperazin-1-yl)-2-(pyrrolidin-1-yl)pyrimidine
CID 70703168

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide (CID 128973378) is N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide is CN(CCNS(C)(=O)=O)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1.
What is the InChIKey of N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide?
The InChIKey is JXOMRAWRMYJXRO-STQMWFEESA-N. The full InChI is InChI=1S/C15H27FN6O2S/c1-20(2)15-17-6-5-14(19-15)22-10-12(16)9-13(22)11-21(3)8-7-18-25(4,23)24/h5-6,12-13,18H,7-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide?
N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide has a molecular weight of 374.49 g/mol, XLogP of -0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 128973378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).