tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C32H39ClN6O4 — CID 118313608

IUPACtert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)CC2)C1
InChIInChI=1S/C32H39ClN6O4/c1-31(2,3)43-30(42)39-20-32(21-39)11-13-38(14-12-32)29-36-18-25(28(41)35-16-22-7-5-4-6-8-22)27(37-29)34-17-23-9-10-24(19-40)26(33)15-23/h4-10,15,18,40H,11-14,16-17,19-21H2,1-3H3,(H,35,41)(H,34,36,37)
InChIKeyARADRISSEKNALH-UHFFFAOYSA-N
MW607.16 g/mol
LogP5.00
Rot. Bonds8

About tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 118313608) has the molecular formula C32H39ClN6O4 and a molecular weight of 607.16 g/mol. Its IUPAC name is tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID118313608
Molecular FormulaC32H39ClN6O4
Molecular Weight607.16 g/mol
Exact Mass606.27
IUPAC Nametert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)CC2)C1
InChIInChI=1S/C32H39ClN6O4/c1-31(2,3)43-30(42)39-20-32(21-39)11-13-38(14-12-32)29-36-18-25(28(41)35-16-22-7-5-4-6-8-22)27(37-29)34-17-23-9-10-24(19-40)26(33)15-23/h4-10,15,18,40H,11-14,16-17,19-21H2,1-3H3,(H,35,41)(H,34,36,37)
InChIKeyARADRISSEKNALH-UHFFFAOYSA-N
XLogP5.00
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.16
LogP ≤ 55.00
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[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 118313608) is tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-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[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)CC2)C1.
What is the InChIKey of tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is ARADRISSEKNALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O4/c1-31(2,3)43-30(42)39-20-32(21-39)11-13-38(14-12-32)29-36-18-25(28(41)35-16-22-7-5-4-6-8-22)27(37-29)34-17-23-9-10-24(19-40)26(33)15-23/h4-10,15,18,40H,11-14,16-17,19-21H2,1-3H3,(H,35,41)(H,34,36,37).
What are the key properties of tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 607.16 g/mol, XLogP of 5.00, 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[3.5]nonane-2-carboxylate is sourced from PubChem (CID 118313608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).