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

C22H22F2N8 — CID 58269042

IUPAC3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(N2CC[C@H](F)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H22F2N8/c1-13(14-3-5-15(23)6-4-14)27-18-11-17(28-22(29-18)31-10-7-16(24)12-31)19-20(25)30-32-9-2-8-26-21(19)32/h2-6,8-9,11,13,16H,7,10,12H2,1H3,(H2,25,30)(H,27,28,29)/t13-,16-/m0/s1
InChIKeyGBCZLDIOWKXNBL-BBRMVZONSA-N
MW436.47 g/mol
LogP3.63
Rot. Bonds5

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

3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58269042) has the molecular formula C22H22F2N8 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58269042
Molecular FormulaC22H22F2N8
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(N2CC[C@H](F)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H22F2N8/c1-13(14-3-5-15(23)6-4-14)27-18-11-17(28-22(29-18)31-10-7-16(24)12-31)19-20(25)30-32-9-2-8-26-21(19)32/h2-6,8-9,11,13,16H,7,10,12H2,1H3,(H2,25,30)(H,27,28,29)/t13-,16-/m0/s1
InChIKeyGBCZLDIOWKXNBL-BBRMVZONSA-N
XLogP3.63
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58269042) is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]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-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is C[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(N2CC[C@H](F)C2)n1)c1ccc(F)cc1.
What is the InChIKey of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is GBCZLDIOWKXNBL-BBRMVZONSA-N. The full InChI is InChI=1S/C22H22F2N8/c1-13(14-3-5-15(23)6-4-14)27-18-11-17(28-22(29-18)31-10-7-16(24)12-31)19-20(25)30-32-9-2-8-26-21(19)32/h2-6,8-9,11,13,16H,7,10,12H2,1H3,(H2,25,30)(H,27,28,29)/t13-,16-/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 436.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58269042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).