3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide

C18H22FN5O — CID 121075153

IUPAC3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)c2cccc(F)c2)n1
InChIInChI=1S/C18H22FN5O/c1-13-11-16(24-9-2-3-10-24)23-18(22-13)21-8-7-20-17(25)14-5-4-6-15(19)12-14/h4-6,11-12H,2-3,7-10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyFCVKLNOCKIVLAM-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.37
Rot. Bonds6

About 3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide

3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide (PubChem CID 121075153) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
PubChem CID121075153
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)c2cccc(F)c2)n1
InChIInChI=1S/C18H22FN5O/c1-13-11-16(24-9-2-3-10-24)23-18(22-13)21-8-7-20-17(25)14-5-4-6-15(19)12-14/h4-6,11-12H,2-3,7-10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyFCVKLNOCKIVLAM-UHFFFAOYSA-N
XLogP2.37
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122294494
2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075195
3,4-difluoro-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122294334
5-fluoro-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]pyridine-3-carboxamide
CID 122294498
4-acetyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295005
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]naphthalene-1-carboxamide
CID 121075164
1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 122294845
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 56922333
1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 122294332
3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075278
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 50945981

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide (CID 121075153) is 3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide is Cc1cc(N2CCCC2)nc(NCCNC(=O)c2cccc(F)c2)n1.
What is the InChIKey of 3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The InChIKey is FCVKLNOCKIVLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-13-11-16(24-9-2-3-10-24)23-18(22-13)21-8-7-20-17(25)14-5-4-6-15(19)12-14/h4-6,11-12H,2-3,7-10H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of 3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide has a molecular weight of 343.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 121075153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).