tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate

C28H33Cl2N7O3S — CID 123169605

IUPACtert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSCC1C(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIInChI=1S/C28H33Cl2N7O3S/c1-28(2,3)40-27(39)37-13-14-41-17-22(37)25(38)35-9-11-36(12-10-35)26-33-23-20(5-4-8-31-23)24(34-26)32-16-18-6-7-19(29)15-21(18)30/h4-8,15,22H,9-14,16-17H2,1-3H3,(H,31,32,33,34)
InChIKeyHVOBRJODMJOYES-UHFFFAOYSA-N
MW618.59 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate

tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate (PubChem CID 123169605) has the molecular formula C28H33Cl2N7O3S and a molecular weight of 618.59 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate
PubChem CID123169605
Molecular FormulaC28H33Cl2N7O3S
Molecular Weight618.59 g/mol
Exact Mass617.17
IUPAC Nametert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSCC1C(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIInChI=1S/C28H33Cl2N7O3S/c1-28(2,3)40-27(39)37-13-14-41-17-22(37)25(38)35-9-11-36(12-10-35)26-33-23-20(5-4-8-31-23)24(34-26)32-16-18-6-7-19(29)15-21(18)30/h4-8,15,22H,9-14,16-17H2,1-3H3,(H,31,32,33,34)
InChIKeyHVOBRJODMJOYES-UHFFFAOYSA-N
XLogP4.94
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone
CID 78147836
1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 71680077
tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 69002539
tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 169253434
tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 68999987
2-(4-methylsulfonylpiperidin-1-yl)-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 146234482
4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 143477313
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 69001316
2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963312
tert-butyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24649996
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate (CID 123169605) is tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCSCC1C(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1.
What is the InChIKey of tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate?
The InChIKey is HVOBRJODMJOYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N7O3S/c1-28(2,3)40-27(39)37-13-14-41-17-22(37)25(38)35-9-11-36(12-10-35)26-33-23-20(5-4-8-31-23)24(34-26)32-16-18-6-7-19(29)15-21(18)30/h4-8,15,22H,9-14,16-17H2,1-3H3,(H,31,32,33,34).
What are the key properties of tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate?
tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate has a molecular weight of 618.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate is sourced from PubChem (CID 123169605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).