2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide

C26H29N5O4 — CID 141419887

IUPAC2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide
SMILESCOc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(N)=O
InChIInChI=1S/C26H29N5O4/c1-34-23-5-3-18(13-21(23)24(27)32)17-2-4-22-20(12-17)25(29-15-28-22)30-19-6-9-31(14-19)26(33)16-7-10-35-11-8-16/h2-5,12-13,15-16,19H,6-11,14H2,1H3,(H2,27,32)(H,28,29,30)/t19-/m0/s1
InChIKeyGPBFSUBLNOCFRS-IBGZPJMESA-N
MW475.55 g/mol
LogP2.84
Rot. Bonds6

About 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide

2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide (PubChem CID 141419887) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide
PubChem CID141419887
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide
SMILESCOc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(N)=O
InChIInChI=1S/C26H29N5O4/c1-34-23-5-3-18(13-21(23)24(27)32)17-2-4-22-20(12-17)25(29-15-28-22)30-19-6-9-31(14-19)26(33)16-7-10-35-11-8-16/h2-5,12-13,15-16,19H,6-11,14H2,1H3,(H2,27,32)(H,28,29,30)/t19-/m0/s1
InChIKeyGPBFSUBLNOCFRS-IBGZPJMESA-N
XLogP2.84
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide?
The IUPAC name of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide (CID 141419887) is 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide.
What is the SMILES notation for 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide?
The canonical SMILES for 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide is COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(N)=O.
What is the InChIKey of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide?
The InChIKey is GPBFSUBLNOCFRS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N5O4/c1-34-23-5-3-18(13-21(23)24(27)32)17-2-4-22-20(12-17)25(29-15-28-22)30-19-6-9-31(14-19)26(33)16-7-10-35-11-8-16/h2-5,12-13,15-16,19H,6-11,14H2,1H3,(H2,27,32)(H,28,29,30)/t19-/m0/s1.
What are the key properties of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide?
2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide has a molecular weight of 475.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide is sourced from PubChem (CID 141419887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).