tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate

C30H35N9O5 — CID 86710182

IUPACtert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate
SMILESCN1CCN(C(=O)c2ccc(-c3cnc4c(N5CCOCC5)nc(-c5cnc(NC(=O)OC(C)(C)C)nc5)nc4c3)o2)CC1
InChIInChI=1S/C30H35N9O5/c1-30(2,3)44-29(41)36-28-32-17-20(18-33-28)25-34-21-15-19(16-31-24(21)26(35-25)38-11-13-42-14-12-38)22-5-6-23(43-22)27(40)39-9-7-37(4)8-10-39/h5-6,15-18H,7-14H2,1-4H3,(H,32,33,36,41)
InChIKeyUEEQHTADEUIKAF-UHFFFAOYSA-N
MW601.67 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate

tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate (PubChem CID 86710182) has the molecular formula C30H35N9O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate
PubChem CID86710182
Molecular FormulaC30H35N9O5
Molecular Weight601.67 g/mol
Exact Mass601.28
IUPAC Nametert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate
SMILESCN1CCN(C(=O)c2ccc(-c3cnc4c(N5CCOCC5)nc(-c5cnc(NC(=O)OC(C)(C)C)nc5)nc4c3)o2)CC1
InChIInChI=1S/C30H35N9O5/c1-30(2,3)44-29(41)36-28-32-17-20(18-33-28)25-34-21-15-19(16-31-24(21)26(35-25)38-11-13-42-14-12-38)22-5-6-23(43-22)27(40)39-9-7-37(4)8-10-39/h5-6,15-18H,7-14H2,1-4H3,(H,32,33,36,41)
InChIKeyUEEQHTADEUIKAF-UHFFFAOYSA-N
XLogP3.31
TPSA151.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate (CID 86710182) is tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate is CN1CCN(C(=O)c2ccc(-c3cnc4c(N5CCOCC5)nc(-c5cnc(NC(=O)OC(C)(C)C)nc5)nc4c3)o2)CC1.
What is the InChIKey of tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate?
The InChIKey is UEEQHTADEUIKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O5/c1-30(2,3)44-29(41)36-28-32-17-20(18-33-28)25-34-21-15-19(16-31-24(21)26(35-25)38-11-13-42-14-12-38)22-5-6-23(43-22)27(40)39-9-7-37(4)8-10-39/h5-6,15-18H,7-14H2,1-4H3,(H,32,33,36,41).
What are the key properties of tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate?
tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate has a molecular weight of 601.67 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[7-[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 86710182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).