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

C25H26N6O3 — CID 141419885

IUPAC2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N
InChIInChI=1S/C25H26N6O3/c1-33-24-18(12-26)10-19(13-27-24)17-2-3-22-21(11-17)23(29-15-28-22)30-20-4-7-31(14-20)25(32)16-5-8-34-9-6-16/h2-3,10-11,13,15-16,20H,4-9,14H2,1H3,(H,28,29,30)/t20-/m0/s1
InChIKeyJLSBWFIGKBSYSZ-FQEVSTJZSA-N
MW458.52 g/mol
LogP3.01
Rot. Bonds5

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

2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile (PubChem CID 141419885) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
PubChem CID141419885
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N
InChIInChI=1S/C25H26N6O3/c1-33-24-18(12-26)10-19(13-27-24)17-2-3-22-21(11-17)23(29-15-28-22)30-20-4-7-31(14-20)25(32)16-5-8-34-9-6-16/h2-3,10-11,13,15-16,20H,4-9,14H2,1H3,(H,28,29,30)/t20-/m0/s1
InChIKeyJLSBWFIGKBSYSZ-FQEVSTJZSA-N
XLogP3.01
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]pyridine-3-carbonitrile?
The IUPAC name of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile (CID 141419885) is 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile is COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The InChIKey is JLSBWFIGKBSYSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-33-24-18(12-26)10-19(13-27-24)17-2-3-22-21(11-17)23(29-15-28-22)30-20-4-7-31(14-20)25(32)16-5-8-34-9-6-16/h2-3,10-11,13,15-16,20H,4-9,14H2,1H3,(H,28,29,30)/t20-/m0/s1.
What are the key properties of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile has a molecular weight of 458.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]pyridine-3-carbonitrile is sourced from PubChem (CID 141419885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).