cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C35H40N6O7 — CID 142692985

IUPACcyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C35H40N6O7/c1-35(2,3)48-34(44)40-26(33(43)47-24-12-8-9-13-24)16-17-46-29-19-27-25(18-28(29)45-4)31(38-21-37-27)39-23-14-15-30(36-20-23)41-32(42)22-10-6-5-7-11-22/h5-7,10-11,14-15,18-21,24,26H,8-9,12-13,16-17H2,1-4H3,(H,40,44)(H,36,41,42)(H,37,38,39)/t26-/m0/s1
InChIKeySMRKELMHMDQEKP-SANMLTNESA-N
MW656.74 g/mol
LogP6.18
Rot. Bonds12

About cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 142692985) has the molecular formula C35H40N6O7 and a molecular weight of 656.74 g/mol. Its IUPAC name is cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID142692985
Molecular FormulaC35H40N6O7
Molecular Weight656.74 g/mol
Exact Mass656.30
IUPAC Namecyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C35H40N6O7/c1-35(2,3)48-34(44)40-26(33(43)47-24-12-8-9-13-24)16-17-46-29-19-27-25(18-28(29)45-4)31(38-21-37-27)39-23-14-15-30(36-20-23)41-32(42)22-10-6-5-7-11-22/h5-7,10-11,14-15,18-21,24,26H,8-9,12-13,16-17H2,1-4H3,(H,40,44)(H,36,41,42)(H,37,38,39)/t26-/m0/s1
InChIKeySMRKELMHMDQEKP-SANMLTNESA-N
XLogP6.18
TPSA162.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 142692985) is cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is SMRKELMHMDQEKP-SANMLTNESA-N. The full InChI is InChI=1S/C35H40N6O7/c1-35(2,3)48-34(44)40-26(33(43)47-24-12-8-9-13-24)16-17-46-29-19-27-25(18-28(29)45-4)31(38-21-37-27)39-23-14-15-30(36-20-23)41-32(42)22-10-6-5-7-11-22/h5-7,10-11,14-15,18-21,24,26H,8-9,12-13,16-17H2,1-4H3,(H,40,44)(H,36,41,42)(H,37,38,39)/t26-/m0/s1.
What are the key properties of cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 656.74 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-4-[4-[(6-benzamido-3-pyridinyl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 142692985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).