N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen

C18H16F2N6 — CID 160903209

IUPACN-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
SMILESC[C@H](Nc1cc(-c2cnn3cccnc23)ncn1)c1ccc(F)c(F)c1.[H][H]
InChIInChI=1S/C18H14F2N6.H2/c1-11(12-3-4-14(19)15(20)7-12)25-17-8-16(22-10-23-17)13-9-24-26-6-2-5-21-18(13)26;/h2-11H,1H3,(H,22,23,25);1H/t11-;/m0./s1
InChIKeySPUBHNDMUURNRD-MERQFXBCSA-N
MW354.36 g/mol
LogP3.88
Rot. Bonds4

About N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen (PubChem CID 160903209) has the molecular formula C18H16F2N6 and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
PubChem CID160903209
Molecular FormulaC18H16F2N6
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
SMILESC[C@H](Nc1cc(-c2cnn3cccnc23)ncn1)c1ccc(F)c(F)c1.[H][H]
InChIInChI=1S/C18H14F2N6.H2/c1-11(12-3-4-14(19)15(20)7-12)25-17-8-16(22-10-23-17)13-9-24-26-6-2-5-21-18(13)26;/h2-11H,1H3,(H,22,23,25);1H/t11-;/m0./s1
InChIKeySPUBHNDMUURNRD-MERQFXBCSA-N
XLogP3.88
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 58269065
N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 67152323
2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 158779463
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 158131364
3-fluoro-4-methyl-N-(2-pyrazolo[1,5-a]pyrimidin-3-yl-4-pyridinyl)benzamide;molecular hydrogen
CID 158033878
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 58268942
N-[1-(3,4-difluorophenyl)ethyl]pyrimidin-5-amine
CID 107587984
2-(cyclopentylmethoxy)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 58269046
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(piperidin-3-ylmethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 159284171
N-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]-2-morpholin-4-ylacetamide;molecular hydrogen
CID 161161230
N-[1-(3,4-difluorophenyl)ethyl]-6-fluoropyridin-2-amine
CID 115591051
1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one
CID 58268966

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?
The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen (CID 160903209) is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen is C[C@H](Nc1cc(-c2cnn3cccnc23)ncn1)c1ccc(F)c(F)c1.[H][H].
What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?
The InChIKey is SPUBHNDMUURNRD-MERQFXBCSA-N. The full InChI is InChI=1S/C18H14F2N6.H2/c1-11(12-3-4-14(19)15(20)7-12)25-17-8-16(22-10-23-17)13-9-24-26-6-2-5-21-18(13)26;/h2-11H,1H3,(H,22,23,25);1H/t11-;/m0./s1.
What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen?
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen has a molecular weight of 354.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 160903209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).