tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate

C34H43ClN6O3 — CID 139973664

IUPACtert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate
SMILESCc1ncc2c(n1)N(CCCCCN1CCN(C(=O)OC(C)(C)C)CC1)CC/C2=N\c1cccc(Oc2cccc(Cl)c2)c1
InChIInChI=1S/C34H43ClN6O3/c1-25-36-24-30-31(38-27-11-9-13-29(23-27)43-28-12-8-10-26(35)22-28)14-17-40(32(30)37-25)16-7-5-6-15-39-18-20-41(21-19-39)33(42)44-34(2,3)4/h8-13,22-24H,5-7,14-21H2,1-4H3/b38-31+
InChIKeyRJQDCJITNAYHMT-KPITYXSVSA-N
MW619.21 g/mol
LogP7.28
Rot. Bonds9

About tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate

tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate (PubChem CID 139973664) has the molecular formula C34H43ClN6O3 and a molecular weight of 619.21 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate
PubChem CID139973664
Molecular FormulaC34H43ClN6O3
Molecular Weight619.21 g/mol
Exact Mass618.31
IUPAC Nametert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate
SMILESCc1ncc2c(n1)N(CCCCCN1CCN(C(=O)OC(C)(C)C)CC1)CC/C2=N\c1cccc(Oc2cccc(Cl)c2)c1
InChIInChI=1S/C34H43ClN6O3/c1-25-36-24-30-31(38-27-11-9-13-29(23-27)43-28-12-8-10-26(35)22-28)14-17-40(32(30)37-25)16-7-5-6-15-39-18-20-41(21-19-39)33(42)44-34(2,3)4/h8-13,22-24H,5-7,14-21H2,1-4H3/b38-31+
InChIKeyRJQDCJITNAYHMT-KPITYXSVSA-N
XLogP7.28
TPSA83.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.21
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 139973656
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
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CID 70276578
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate (CID 139973664) is tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate is Cc1ncc2c(n1)N(CCCCCN1CCN(C(=O)OC(C)(C)C)CC1)CC/C2=N\c1cccc(Oc2cccc(Cl)c2)c1.
What is the InChIKey of tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate?
The InChIKey is RJQDCJITNAYHMT-KPITYXSVSA-N. The full InChI is InChI=1S/C34H43ClN6O3/c1-25-36-24-30-31(38-27-11-9-13-29(23-27)43-28-12-8-10-26(35)22-28)14-17-40(32(30)37-25)16-7-5-6-15-39-18-20-41(21-19-39)33(42)44-34(2,3)4/h8-13,22-24H,5-7,14-21H2,1-4H3/b38-31+.
What are the key properties of tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate has a molecular weight of 619.21 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate is sourced from PubChem (CID 139973664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).