6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine

C24H29FN6O — CID 130446848

IUPAC6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine
SMILESC[C@H]1CN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(N)c5)cc34)CC2)CCO1
InChIInChI=1S/C24H29FN6O/c1-15-13-31(8-9-32-15)19-5-3-18(4-6-19)30-24-20-10-16(2-7-22(20)28-14-29-24)17-11-21(26)23(25)27-12-17/h2,7,10-12,14-15,18-19H,3-6,8-9,13,26H2,1H3,(H,28,29,30)/t15-,18?,19?/m0/s1
InChIKeyQZTYXTLGSFBINK-MNNVXMFVSA-N
MW436.54 g/mol
LogP3.86
Rot. Bonds4

About 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine

6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine (PubChem CID 130446848) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine
PubChem CID130446848
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine
SMILESC[C@H]1CN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(N)c5)cc34)CC2)CCO1
InChIInChI=1S/C24H29FN6O/c1-15-13-31(8-9-32-15)19-5-3-18(4-6-19)30-24-20-10-16(2-7-22(20)28-14-29-24)17-11-21(26)23(25)27-12-17/h2,7,10-12,14-15,18-19H,3-6,8-9,13,26H2,1H3,(H,28,29,30)/t15-,18?,19?/m0/s1
InChIKeyQZTYXTLGSFBINK-MNNVXMFVSA-N
XLogP3.86
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine?
The IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine (CID 130446848) is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine.
What is the SMILES notation for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine?
The canonical SMILES for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine is C[C@H]1CN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(N)c5)cc34)CC2)CCO1.
What is the InChIKey of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine?
The InChIKey is QZTYXTLGSFBINK-MNNVXMFVSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-15-13-31(8-9-32-15)19-5-3-18(4-6-19)30-24-20-10-16(2-7-22(20)28-14-29-24)17-11-21(26)23(25)27-12-17/h2,7,10-12,14-15,18-19H,3-6,8-9,13,26H2,1H3,(H,28,29,30)/t15-,18?,19?/m0/s1.
What are the key properties of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine?
6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine has a molecular weight of 436.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S)-2-methylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine is sourced from PubChem (CID 130446848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).