2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone

C19H23Cl2N5O2 — CID 59765019

IUPAC2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone
SMILESO=C(CNc1ncnc2cc(Cl)c(Cl)cc12)N1CC[C@@H](NC2CCCOC2)C1
InChIInChI=1S/C19H23Cl2N5O2/c20-15-6-14-17(7-16(15)21)23-11-24-19(14)22-8-18(27)26-4-3-12(9-26)25-13-2-1-5-28-10-13/h6-7,11-13,25H,1-5,8-10H2,(H,22,23,24)/t12-,13?/m1/s1
InChIKeyQOELHFBMVGTFHY-PZORYLMUSA-N
MW424.33 g/mol
LogP2.72
Rot. Bonds5

About 2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone

2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone (PubChem CID 59765019) has the molecular formula C19H23Cl2N5O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is 2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone
PubChem CID59765019
Molecular FormulaC19H23Cl2N5O2
Molecular Weight424.33 g/mol
Exact Mass423.12
IUPAC Name2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone
SMILESO=C(CNc1ncnc2cc(Cl)c(Cl)cc12)N1CC[C@@H](NC2CCCOC2)C1
InChIInChI=1S/C19H23Cl2N5O2/c20-15-6-14-17(7-16(15)21)23-11-24-19(14)22-8-18(27)26-4-3-12(9-26)25-13-2-1-5-28-10-13/h6-7,11-13,25H,1-5,8-10H2,(H,22,23,24)/t12-,13?/m1/s1
InChIKeyQOELHFBMVGTFHY-PZORYLMUSA-N
XLogP2.72
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone (CID 59765019) is 2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone is O=C(CNc1ncnc2cc(Cl)c(Cl)cc12)N1CC[C@@H](NC2CCCOC2)C1.
What is the InChIKey of 2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is QOELHFBMVGTFHY-PZORYLMUSA-N. The full InChI is InChI=1S/C19H23Cl2N5O2/c20-15-6-14-17(7-16(15)21)23-11-24-19(14)22-8-18(27)26-4-3-12(9-26)25-13-2-1-5-28-10-13/h6-7,11-13,25H,1-5,8-10H2,(H,22,23,24)/t12-,13?/m1/s1.
What are the key properties of 2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone?
2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 424.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dichloroquinazolin-4-yl)amino]-1-[(3R)-3-(oxan-3-ylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59765019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).