tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate

C25H37N7O3 — CID 59225427

IUPACtert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate
SMILESCN(CCCNc1nc(Nc2ccc(N3CCOCC3)nc2)ncc1C1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N7O3/c1-25(2,3)35-24(33)31(4)11-5-10-26-22-20(18-6-7-18)17-28-23(30-22)29-19-8-9-21(27-16-19)32-12-14-34-15-13-32/h8-9,16-18H,5-7,10-15H2,1-4H3,(H2,26,28,29,30)
InChIKeyOOTLMIMXTZZBOO-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.00
Rot. Bonds9

About tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate

tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate (PubChem CID 59225427) has the molecular formula C25H37N7O3 and a molecular weight of 483.62 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate
PubChem CID59225427
Molecular FormulaC25H37N7O3
Molecular Weight483.62 g/mol
Exact Mass483.30
IUPAC Nametert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate
SMILESCN(CCCNc1nc(Nc2ccc(N3CCOCC3)nc2)ncc1C1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N7O3/c1-25(2,3)35-24(33)31(4)11-5-10-26-22-20(18-6-7-18)17-28-23(30-22)29-19-8-9-21(27-16-19)32-12-14-34-15-13-32/h8-9,16-18H,5-7,10-15H2,1-4H3,(H2,26,28,29,30)
InChIKeyOOTLMIMXTZZBOO-UHFFFAOYSA-N
XLogP4.00
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate (CID 59225427) is tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate is CN(CCCNc1nc(Nc2ccc(N3CCOCC3)nc2)ncc1C1CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate?
The InChIKey is OOTLMIMXTZZBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O3/c1-25(2,3)35-24(33)31(4)11-5-10-26-22-20(18-6-7-18)17-28-23(30-22)29-19-8-9-21(27-16-19)32-12-14-34-15-13-32/h8-9,16-18H,5-7,10-15H2,1-4H3,(H2,26,28,29,30).
What are the key properties of tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate has a molecular weight of 483.62 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 59225427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).