[(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid

C21H20F2N4O3 — CID 118036580

IUPAC[(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid
SMILESCOc1ccc(F)c(-c2ccc3nc(N[C@@H]4CCC[C@@H]4NC(=O)O)ncc3c2)c1F
InChIInChI=1S/C21H20F2N4O3/c1-30-17-8-6-13(22)18(19(17)23)11-5-7-14-12(9-11)10-24-20(25-14)26-15-3-2-4-16(15)27-21(28)29/h5-10,15-16,27H,2-4H2,1H3,(H,28,29)(H,24,25,26)/t15-,16+/m1/s1
InChIKeyCSQRZXHODGRLHQ-CVEARBPZSA-N
MW414.41 g/mol
LogP4.18
Rot. Bonds5

About [(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid

[(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid (PubChem CID 118036580) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid
PubChem CID118036580
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name[(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid
SMILESCOc1ccc(F)c(-c2ccc3nc(N[C@@H]4CCC[C@@H]4NC(=O)O)ncc3c2)c1F
InChIInChI=1S/C21H20F2N4O3/c1-30-17-8-6-13(22)18(19(17)23)11-5-7-14-12(9-11)10-24-20(25-14)26-15-3-2-4-16(15)27-21(28)29/h5-10,15-16,27H,2-4H2,1H3,(H,28,29)(H,24,25,26)/t15-,16+/m1/s1
InChIKeyCSQRZXHODGRLHQ-CVEARBPZSA-N
XLogP4.18
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid?
The IUPAC name of [(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid (CID 118036580) is [(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid is COc1ccc(F)c(-c2ccc3nc(N[C@@H]4CCC[C@@H]4NC(=O)O)ncc3c2)c1F.
What is the InChIKey of [(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid?
The InChIKey is CSQRZXHODGRLHQ-CVEARBPZSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-30-17-8-6-13(22)18(19(17)23)11-5-7-14-12(9-11)10-24-20(25-14)26-15-3-2-4-16(15)27-21(28)29/h5-10,15-16,27H,2-4H2,1H3,(H,28,29)(H,24,25,26)/t15-,16+/m1/s1.
What are the key properties of [(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid?
[(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid has a molecular weight of 414.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid is sourced from PubChem (CID 118036580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).