N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine

C18H19F2N5O — CID 128992663

IUPACN-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine
SMILESCCn1nccc1[C@@H]1OCC[C@H]1CNc1ncnc2cc(F)c(F)cc12
InChIInChI=1S/C18H19F2N5O/c1-2-25-16(3-5-24-25)17-11(4-6-26-17)9-21-18-12-7-13(19)14(20)8-15(12)22-10-23-18/h3,5,7-8,10-11,17H,2,4,6,9H2,1H3,(H,21,22,23)/t11-,17+/m0/s1
InChIKeyKKRZKHHPDBBRRP-APPDUMDISA-N
MW359.38 g/mol
LogP3.31
Rot. Bonds5

About N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine

N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine (PubChem CID 128992663) has the molecular formula C18H19F2N5O and a molecular weight of 359.38 g/mol. Its IUPAC name is N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine
PubChem CID128992663
Molecular FormulaC18H19F2N5O
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC NameN-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine
SMILESCCn1nccc1[C@@H]1OCC[C@H]1CNc1ncnc2cc(F)c(F)cc12
InChIInChI=1S/C18H19F2N5O/c1-2-25-16(3-5-24-25)17-11(4-6-26-17)9-21-18-12-7-13(19)14(20)8-15(12)22-10-23-18/h3,5,7-8,10-11,17H,2,4,6,9H2,1H3,(H,21,22,23)/t11-,17+/m0/s1
InChIKeyKKRZKHHPDBBRRP-APPDUMDISA-N
XLogP3.31
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine?
The IUPAC name of N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine (CID 128992663) is N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine.
What is the SMILES notation for N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine?
The canonical SMILES for N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine is CCn1nccc1[C@@H]1OCC[C@H]1CNc1ncnc2cc(F)c(F)cc12.
What is the InChIKey of N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine?
The InChIKey is KKRZKHHPDBBRRP-APPDUMDISA-N. The full InChI is InChI=1S/C18H19F2N5O/c1-2-25-16(3-5-24-25)17-11(4-6-26-17)9-21-18-12-7-13(19)14(20)8-15(12)22-10-23-18/h3,5,7-8,10-11,17H,2,4,6,9H2,1H3,(H,21,22,23)/t11-,17+/m0/s1.
What are the key properties of N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine?
N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine has a molecular weight of 359.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-6,7-difluoroquinazolin-4-amine is sourced from PubChem (CID 128992663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).