tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate

C30H42ClN7O4 — CID 118313626

IUPACtert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C30H42ClN7O4/c1-29(2,3)42-28(41)37-14-12-36(13-15-37)11-9-32-26(40)23-18-34-27(38-10-8-30(20-38)6-7-30)35-25(23)33-17-21-4-5-22(19-39)24(31)16-21/h4-5,16,18,39H,6-15,17,19-20H2,1-3H3,(H,32,40)(H,33,34,35)
InChIKeyMDQMSZHAIMQALZ-UHFFFAOYSA-N
MW600.16 g/mol
LogP3.51
Rot. Bonds9

About tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 118313626) has the molecular formula C30H42ClN7O4 and a molecular weight of 600.16 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID118313626
Molecular FormulaC30H42ClN7O4
Molecular Weight600.16 g/mol
Exact Mass599.30
IUPAC Nametert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C30H42ClN7O4/c1-29(2,3)42-28(41)37-14-12-36(13-15-37)11-9-32-26(40)23-18-34-27(38-10-8-30(20-38)6-7-30)35-25(23)33-17-21-4-5-22(19-39)24(31)16-21/h4-5,16,18,39H,6-15,17,19-20H2,1-3H3,(H,32,40)(H,33,34,35)
InChIKeyMDQMSZHAIMQALZ-UHFFFAOYSA-N
XLogP3.51
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.16
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 118313626) is tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is MDQMSZHAIMQALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN7O4/c1-29(2,3)42-28(41)37-14-12-36(13-15-37)11-9-32-26(40)23-18-34-27(38-10-8-30(20-38)6-7-30)35-25(23)33-17-21-4-5-22(19-39)24(31)16-21/h4-5,16,18,39H,6-15,17,19-20H2,1-3H3,(H,32,40)(H,33,34,35).
What are the key properties of tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 600.16 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 118313626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).