tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate

C28H37N5O4 — CID 69022148

IUPACtert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate
SMILESCOc1ccc(CNc2nc(N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)c3cc(OC)ccc3n2)cc1
InChIInChI=1S/C28H37N5O4/c1-28(2,3)37-27(34)32-24-9-7-6-8-23(24)30-25-21-16-20(36-5)14-15-22(21)31-26(33-25)29-17-18-10-12-19(35-4)13-11-18/h10-16,23-24H,6-9,17H2,1-5H3,(H,32,34)(H2,29,30,31,33)/t23-,24+/m0/s1
InChIKeyVWOVVZWSGCHNCI-BJKOFHAPSA-N
MW507.64 g/mol
LogP5.51
Rot. Bonds8

About tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 69022148) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate
PubChem CID69022148
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Nametert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate
SMILESCOc1ccc(CNc2nc(N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)c3cc(OC)ccc3n2)cc1
InChIInChI=1S/C28H37N5O4/c1-28(2,3)37-27(34)32-24-9-7-6-8-23(24)30-25-21-16-20(36-5)14-15-22(21)31-26(33-25)29-17-18-10-12-19(35-4)13-11-18/h10-16,23-24H,6-9,17H2,1-5H3,(H,32,34)(H2,29,30,31,33)/t23-,24+/m0/s1
InChIKeyVWOVVZWSGCHNCI-BJKOFHAPSA-N
XLogP5.51
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate (CID 69022148) is tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate is COc1ccc(CNc2nc(N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)c3cc(OC)ccc3n2)cc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is VWOVVZWSGCHNCI-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-28(2,3)37-27(34)32-24-9-7-6-8-23(24)30-25-21-16-20(36-5)14-15-22(21)31-26(33-25)29-17-18-10-12-19(35-4)13-11-18/h10-16,23-24H,6-9,17H2,1-5H3,(H,32,34)(H2,29,30,31,33)/t23-,24+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 507.64 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 69022148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).