N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide

C17H22FN5OS — CID 128974577

IUPACN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1)C(=O)c1ccsc1
InChIInChI=1S/C17H22FN5OS/c1-21(2)17-19-6-4-15(20-17)23-9-13(18)8-14(23)10-22(3)16(24)12-5-7-25-11-12/h4-7,11,13-14H,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyRRIZMIHHYQYABU-KBPBESRZSA-N
MW363.46 g/mol
LogP2.29
Rot. Bonds5

About N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide

N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide (PubChem CID 128974577) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide
PubChem CID128974577
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1)C(=O)c1ccsc1
InChIInChI=1S/C17H22FN5OS/c1-21(2)17-19-6-4-15(20-17)23-9-13(18)8-14(23)10-22(3)16(24)12-5-7-25-11-12/h4-7,11,13-14H,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyRRIZMIHHYQYABU-KBPBESRZSA-N
XLogP2.29
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-Propan-2-ylimidazol-1-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53618962
N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-thienylmethyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 72855573
3-Thienyl{4-[6-(trifluoromethyl)-4-pyrimidinyl]piperazino}methanone
CID 91631554
[2-[Methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-2-ylmethanone
CID 110139235
[2-[Methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone
CID 110139329
[2-[Methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(4-methylthiophen-2-yl)methanone
CID 110139348
[2-[Methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone
CID 110139350
N-{4-[(Dimethylamino)methyl]-1-(pyrimidin-2-YL)pyrrolidin-3-YL}-3-methylthiophene-2-carboxamide
CID 91911030
N-{4-[(Dimethylamino)methyl]-1-(pyrimidin-2-YL)pyrrolidin-3-YL}-2-(thiophen-3-YL)acetamide
CID 91911043
N-[2-(Azepan-1-YL)pyrimidin-5-YL]thiophene-3-carboxamide
CID 53164738
4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
CID 19881076
N-{[1-(pyrimidin-2-yl)piperidin-4-yl]methyl}thiophene-3-carboxamide
CID 49687694

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide (CID 128974577) is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide is CN(C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1)C(=O)c1ccsc1.
What is the InChIKey of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide?
The InChIKey is RRIZMIHHYQYABU-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-21(2)17-19-6-4-15(20-17)23-9-13(18)8-14(23)10-22(3)16(24)12-5-7-25-11-12/h4-7,11,13-14H,8-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide?
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 128974577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).