tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C31H37ClN6O4 — CID 118313607

IUPACtert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)C2)C1
InChIInChI=1S/C31H37ClN6O4/c1-30(2,3)42-29(41)38-19-31(20-38)11-12-37(18-31)28-35-16-24(27(40)34-14-21-7-5-4-6-8-21)26(36-28)33-15-22-9-10-23(17-39)25(32)13-22/h4-10,13,16,39H,11-12,14-15,17-20H2,1-3H3,(H,34,40)(H,33,35,36)
InChIKeyHSYLJSZWXSPZOF-UHFFFAOYSA-N
MW593.13 g/mol
LogP4.61
Rot. Bonds8

About tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 118313607) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID118313607
Molecular FormulaC31H37ClN6O4
Molecular Weight593.13 g/mol
Exact Mass592.26
IUPAC Nametert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)C2)C1
InChIInChI=1S/C31H37ClN6O4/c1-30(2,3)42-29(41)38-19-31(20-38)11-12-37(18-31)28-35-16-24(27(40)34-14-21-7-5-4-6-8-21)26(36-28)33-15-22-9-10-23(17-39)25(32)13-22/h4-10,13,16,39H,11-12,14-15,17-20H2,1-3H3,(H,34,40)(H,33,35,36)
InChIKeyHSYLJSZWXSPZOF-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 118313607) is tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)C2)C1.
What is the InChIKey of tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is HSYLJSZWXSPZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O4/c1-30(2,3)42-29(41)38-19-31(20-38)11-12-37(18-31)28-35-16-24(27(40)34-14-21-7-5-4-6-8-21)26(36-28)33-15-22-9-10-23(17-39)25(32)13-22/h4-10,13,16,39H,11-12,14-15,17-20H2,1-3H3,(H,34,40)(H,33,35,36).
What are the key properties of tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 593.13 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 118313607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).