N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine

C27H30FN5O — CID 159319999

IUPACN-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine
SMILESCOc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12
InChIInChI=1S/C27H30FN5O/c1-17(2)33-25(15-23(32-33)18-8-5-4-6-9-18)30-27-29-16-19-10-7-11-22(26(19)31-27)21-13-12-20(28)14-24(21)34-3/h7,10-18H,4-6,8-9H2,1-3H3,(H,29,30,31)
InChIKeyRTZFRTMPXKJFTQ-UHFFFAOYSA-N
MW459.57 g/mol
LogP7.01
Rot. Bonds6

About N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine

N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine (PubChem CID 159319999) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine
PubChem CID159319999
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC NameN-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine
SMILESCOc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12
InChIInChI=1S/C27H30FN5O/c1-17(2)33-25(15-23(32-33)18-8-5-4-6-9-18)30-27-29-16-19-10-7-11-22(26(19)31-27)21-13-12-20(28)14-24(21)34-3/h7,10-18H,4-6,8-9H2,1-3H3,(H,29,30,31)
InChIKeyRTZFRTMPXKJFTQ-UHFFFAOYSA-N
XLogP7.01
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine?
The IUPAC name of N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine (CID 159319999) is N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine.
What is the SMILES notation for N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine?
The canonical SMILES for N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine is COc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12.
What is the InChIKey of N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine?
The InChIKey is RTZFRTMPXKJFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-17(2)33-25(15-23(32-33)18-8-5-4-6-9-18)30-27-29-16-19-10-7-11-22(26(19)31-27)21-13-12-20(28)14-24(21)34-3/h7,10-18H,4-6,8-9H2,1-3H3,(H,29,30,31).
What are the key properties of N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine?
N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine has a molecular weight of 459.57 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine is sourced from PubChem (CID 159319999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).