tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C45H61N7O6 — CID 170961776

IUPACtert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC1=CN(c2ccc3nc(N4CCC(CN5CCN(C(=O)OC(C)(C)C)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4ccccc4)c3c2)CN(C)C1=O
InChIInChI=1S/C45H61N7O6/c1-32-28-52(31-48(5)41(32)53)35-14-17-38-37(27-35)40(45(57-36-15-16-36,34-11-7-6-8-12-34)30-56-39-13-9-10-26-55-39)47-42(46-38)50-20-18-33(19-21-50)29-49-22-24-51(25-23-49)43(54)58-44(2,3)4/h6-8,11-12,14,17,27-28,33,36,39H,9-10,13,15-16,18-26,29-31H2,1-5H3
InChIKeyRXYPCTSNNKKTRV-UHFFFAOYSA-N
MW796.03 g/mol
LogP6.50
Rot. Bonds11

About tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 170961776) has the molecular formula C45H61N7O6 and a molecular weight of 796.03 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID170961776
Molecular FormulaC45H61N7O6
Molecular Weight796.03 g/mol
Exact Mass795.47
IUPAC Nametert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC1=CN(c2ccc3nc(N4CCC(CN5CCN(C(=O)OC(C)(C)C)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4ccccc4)c3c2)CN(C)C1=O
InChIInChI=1S/C45H61N7O6/c1-32-28-52(31-48(5)41(32)53)35-14-17-38-37(27-35)40(45(57-36-15-16-36,34-11-7-6-8-12-34)30-56-39-13-9-10-26-55-39)47-42(46-38)50-20-18-33(19-21-50)29-49-22-24-51(25-23-49)43(54)58-44(2,3)4/h6-8,11-12,14,17,27-28,33,36,39H,9-10,13,15-16,18-26,29-31H2,1-5H3
InChIKeyRXYPCTSNNKKTRV-UHFFFAOYSA-N
XLogP6.50
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.03
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 170961776) is tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate is CC1=CN(c2ccc3nc(N4CCC(CN5CCN(C(=O)OC(C)(C)C)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4ccccc4)c3c2)CN(C)C1=O.
What is the InChIKey of tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is RXYPCTSNNKKTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N7O6/c1-32-28-52(31-48(5)41(32)53)35-14-17-38-37(27-35)40(45(57-36-15-16-36,34-11-7-6-8-12-34)30-56-39-13-9-10-26-55-39)47-42(46-38)50-20-18-33(19-21-50)29-49-22-24-51(25-23-49)43(54)58-44(2,3)4/h6-8,11-12,14,17,27-28,33,36,39H,9-10,13,15-16,18-26,29-31H2,1-5H3.
What are the key properties of tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 796.03 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(3,5-dimethyl-4-oxo-2H-pyrimidin-1-yl)quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 170961776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).