tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate

C45H52N10O6 — CID 67386077

IUPACtert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2)cc1
InChIInChI=1S/C45H52N10O6/c1-45(2,3)61-44(57)53-20-18-51(19-21-53)41(56)38-15-10-34(28-46-38)55-17-16-37-39(49-43(50-40(37)55)52-22-24-60-25-23-52)33-26-47-42(48-27-33)54(29-31-6-11-35(58-4)12-7-31)30-32-8-13-36(59-5)14-9-32/h6-15,26-28H,16-25,29-30H2,1-5H3
InChIKeySDTCMXVFEJDVKL-UHFFFAOYSA-N
MW828.98 g/mol
LogP5.78
Rot. Bonds11

About tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 67386077) has the molecular formula C45H52N10O6 and a molecular weight of 828.98 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate
PubChem CID67386077
Molecular FormulaC45H52N10O6
Molecular Weight828.98 g/mol
Exact Mass828.41
IUPAC Nametert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2)cc1
InChIInChI=1S/C45H52N10O6/c1-45(2,3)61-44(57)53-20-18-51(19-21-53)41(56)38-15-10-34(28-46-38)55-17-16-37-39(49-43(50-40(37)55)52-22-24-60-25-23-52)33-26-47-42(48-27-33)54(29-31-6-11-35(58-4)12-7-31)30-32-8-13-36(59-5)14-9-32/h6-15,26-28H,16-25,29-30H2,1-5H3
InChIKeySDTCMXVFEJDVKL-UHFFFAOYSA-N
XLogP5.78
TPSA151.71 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.98
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate (CID 67386077) is tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2)cc1.
What is the InChIKey of tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is SDTCMXVFEJDVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N10O6/c1-45(2,3)61-44(57)53-20-18-51(19-21-53)41(56)38-15-10-34(28-46-38)55-17-16-37-39(49-43(50-40(37)55)52-22-24-60-25-23-52)33-26-47-42(48-27-33)54(29-31-6-11-35(58-4)12-7-31)30-32-8-13-36(59-5)14-9-32/h6-15,26-28H,16-25,29-30H2,1-5H3.
What are the key properties of tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 828.98 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 67386077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).