3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

C25H29FN8O — CID 58268977

IUPAC3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(OCC2CCCN(C)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C25H29FN8O/c1-16(18-6-8-19(26)9-7-18)29-21-13-20(22-23(27)32-34-12-4-10-28-24(22)34)30-25(31-21)35-15-17-5-3-11-33(2)14-17/h4,6-10,12-13,16-17H,3,5,11,14-15H2,1-2H3,(H2,27,32)(H,29,30,31)/t16-,17?/m0/s1
InChIKeyYHNXBOPBKREBPJ-BHWOMJMDSA-N
MW476.56 g/mol
LogP3.80
Rot. Bonds7

About 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58268977) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58268977
Molecular FormulaC25H29FN8O
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(OCC2CCCN(C)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C25H29FN8O/c1-16(18-6-8-19(26)9-7-18)29-21-13-20(22-23(27)32-34-12-4-10-28-24(22)34)30-25(31-21)35-15-17-5-3-11-33(2)14-17/h4,6-10,12-13,16-17H,3,5,11,14-15H2,1-2H3,(H2,27,32)(H,29,30,31)/t16-,17?/m0/s1
InChIKeyYHNXBOPBKREBPJ-BHWOMJMDSA-N
XLogP3.80
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58268977) is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is C[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(OCC2CCCN(C)C2)n1)c1ccc(F)cc1.
What is the InChIKey of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is YHNXBOPBKREBPJ-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H29FN8O/c1-16(18-6-8-19(26)9-7-18)29-21-13-20(22-23(27)32-34-12-4-10-28-24(22)34)30-25(31-21)35-15-17-5-3-11-33(2)14-17/h4,6-10,12-13,16-17H,3,5,11,14-15H2,1-2H3,(H2,27,32)(H,29,30,31)/t16-,17?/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 476.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58268977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).