tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H37ClN6O4 — CID 118313609

IUPACtert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(C(=O)NCc3ccccc3)c(NCc3ccc(CO)c(Cl)c3)n1)C2
InChIInChI=1S/C31H37ClN6O4/c1-31(2,3)42-30(41)38-23-11-12-24(38)18-37(17-23)29-35-16-25(28(40)34-14-20-7-5-4-6-8-20)27(36-29)33-15-21-9-10-22(19-39)26(32)13-21/h4-10,13,16,23-24,39H,11-12,14-15,17-19H2,1-3H3,(H,34,40)(H,33,35,36)
InChIKeyPJGLWTPHJQWOFI-UHFFFAOYSA-N
MW593.13 g/mol
LogP4.75
Rot. Bonds8

About tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 118313609) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID118313609
Molecular FormulaC31H37ClN6O4
Molecular Weight593.13 g/mol
Exact Mass592.26
IUPAC Nametert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(C(=O)NCc3ccccc3)c(NCc3ccc(CO)c(Cl)c3)n1)C2
InChIInChI=1S/C31H37ClN6O4/c1-31(2,3)42-30(41)38-23-11-12-24(38)18-37(17-23)29-35-16-25(28(40)34-14-20-7-5-4-6-8-20)27(36-29)33-15-21-9-10-22(19-39)26(32)13-21/h4-10,13,16,23-24,39H,11-12,14-15,17-19H2,1-3H3,(H,34,40)(H,33,35,36)
InChIKeyPJGLWTPHJQWOFI-UHFFFAOYSA-N
XLogP4.75
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.13
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 118313609) is tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(C(=O)NCc3ccccc3)c(NCc3ccc(CO)c(Cl)c3)n1)C2.
What is the InChIKey of tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PJGLWTPHJQWOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O4/c1-31(2,3)42-30(41)38-23-11-12-24(38)18-37(17-23)29-35-16-25(28(40)34-14-20-7-5-4-6-8-20)27(36-29)33-15-21-9-10-22(19-39)26(32)13-21/h4-10,13,16,23-24,39H,11-12,14-15,17-19H2,1-3H3,(H,34,40)(H,33,35,36).
What are the key properties of tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 593.13 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 118313609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).