4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline

C18H20FN5 — CID 145043848

IUPAC4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline
SMILESCNc1ccc(F)c(-c2cnn3ccc(CN4CCCC4)nc23)c1
InChIInChI=1S/C18H20FN5/c1-20-13-4-5-17(19)15(10-13)16-11-21-24-9-6-14(22-18(16)24)12-23-7-2-3-8-23/h4-6,9-11,20H,2-3,7-8,12H2,1H3
InChIKeyXSFKIRKRPKQEAX-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.17
Rot. Bonds4

About 4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline

4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline (PubChem CID 145043848) has the molecular formula C18H20FN5 and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline.

Molecular Properties

Compound Name4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline
PubChem CID145043848
Molecular FormulaC18H20FN5
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline
SMILESCNc1ccc(F)c(-c2cnn3ccc(CN4CCCC4)nc23)c1
InChIInChI=1S/C18H20FN5/c1-20-13-4-5-17(19)15(10-13)16-11-21-24-9-6-14(22-18(16)24)12-23-7-2-3-8-23/h4-6,9-11,20H,2-3,7-8,12H2,1H3
InChIKeyXSFKIRKRPKQEAX-UHFFFAOYSA-N
XLogP3.17
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 145044013
3-(5-ethynoxy-2-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 145043946
2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile
CID 136644755
2-(azepan-1-ylmethyl)-N-methylpyridin-4-amine
CID 79245088
3-[5-[3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]propyl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluorophenol
CID 140807619
3-fluoro-9,15-dimethyl-9,12,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene
CID 130358634
2-(azetidin-1-ylmethyl)-N-methyl-1,3-benzoxazol-5-amine
CID 167253315
3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
CID 145044035
3,4-difluoro-N-methylaniline;ethane
CID 143398651
4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 130354111
(9S)-3-fluoro-11,17-dimethyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354021
1-[6-(azocan-1-ylmethyl)-2-pyridinyl]-N-methylmethanamine
CID 106905663

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline?
The IUPAC name of 4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline (CID 145043848) is 4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline.
What is the SMILES notation for 4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline?
The canonical SMILES for 4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline is CNc1ccc(F)c(-c2cnn3ccc(CN4CCCC4)nc23)c1.
What is the InChIKey of 4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline?
The InChIKey is XSFKIRKRPKQEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5/c1-20-13-4-5-17(19)15(10-13)16-11-21-24-9-6-14(22-18(16)24)12-23-7-2-3-8-23/h4-6,9-11,20H,2-3,7-8,12H2,1H3.
What are the key properties of 4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline?
4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline has a molecular weight of 325.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline is sourced from PubChem (CID 145043848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).