N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C26H27F4N5O4 — CID 71247591

IUPACN-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESO=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C1CNCCO1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIInChI=1S/C26H27F4N5O4/c27-19-11-15(3-4-21(19)39-26(28,29)30)23(22-14-31-7-10-38-22)35-24(36)16-1-2-17-13-32-25(34-20(17)12-16)33-18-5-8-37-9-6-18/h1-4,11-13,18,22-23,31H,5-10,14H2,(H,35,36)(H,32,33,34)/t22?,23-/m0/s1
InChIKeyAGMBQICWEXGDAI-WCSIJFPASA-N
MW549.53 g/mol
LogP3.72
Rot. Bonds7

About N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71247591) has the molecular formula C26H27F4N5O4 and a molecular weight of 549.53 g/mol. Its IUPAC name is N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71247591
Molecular FormulaC26H27F4N5O4
Molecular Weight549.53 g/mol
Exact Mass549.20
IUPAC NameN-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESO=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C1CNCCO1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIInChI=1S/C26H27F4N5O4/c27-19-11-15(3-4-21(19)39-26(28,29)30)23(22-14-31-7-10-38-22)35-24(36)16-1-2-17-13-32-25(34-20(17)12-16)33-18-5-8-37-9-6-18/h1-4,11-13,18,22-23,31H,5-10,14H2,(H,35,36)(H,32,33,34)/t22?,23-/m0/s1
InChIKeyAGMBQICWEXGDAI-WCSIJFPASA-N
XLogP3.72
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71247591) is N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is O=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C1CNCCO1)c1ccc2cnc(NC3CCOCC3)nc2c1.
What is the InChIKey of N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is AGMBQICWEXGDAI-WCSIJFPASA-N. The full InChI is InChI=1S/C26H27F4N5O4/c27-19-11-15(3-4-21(19)39-26(28,29)30)23(22-14-31-7-10-38-22)35-24(36)16-1-2-17-13-32-25(34-20(17)12-16)33-18-5-8-37-9-6-18/h1-4,11-13,18,22-23,31H,5-10,14H2,(H,35,36)(H,32,33,34)/t22?,23-/m0/s1.
What are the key properties of N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 549.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).