2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane

C28H50N6O5 — CID 158551766

IUPAC2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane
SMILESC.COCC(O)CNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C27H46N6O5.CH4/c1-18(2)16-33(20-11-19(12-28-13-20)24(35)32-7-9-38-10-8-32)25(36)22-15-30-26(27(3,4)5)31-23(22)29-14-21(34)17-37-6;/h15,18-21,28,34H,7-14,16-17H2,1-6H3,(H,29,30,31);1H4/t19-,20+,21?;/m1./s1
InChIKeyHPUOUDDPYTXKKD-ZXSYGJKTSA-N
MW550.75 g/mol
LogP1.76
Rot. Bonds10

About 2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane

2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane (PubChem CID 158551766) has the molecular formula C28H50N6O5 and a molecular weight of 550.75 g/mol. Its IUPAC name is 2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane.

Molecular Properties

Compound Name2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane
PubChem CID158551766
Molecular FormulaC28H50N6O5
Molecular Weight550.75 g/mol
Exact Mass550.38
IUPAC Name2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane
SMILESC.COCC(O)CNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C27H46N6O5.CH4/c1-18(2)16-33(20-11-19(12-28-13-20)24(35)32-7-9-38-10-8-32)25(36)22-15-30-26(27(3,4)5)31-23(22)29-14-21(34)17-37-6;/h15,18-21,28,34H,7-14,16-17H2,1-6H3,(H,29,30,31);1H4/t19-,20+,21?;/m1./s1
InChIKeyHPUOUDDPYTXKKD-ZXSYGJKTSA-N
XLogP1.76
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.75
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane?
The IUPAC name of 2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane (CID 158551766) is 2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane.
What is the SMILES notation for 2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane?
The canonical SMILES for 2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane is C.COCC(O)CNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of 2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane?
The InChIKey is HPUOUDDPYTXKKD-ZXSYGJKTSA-N. The full InChI is InChI=1S/C27H46N6O5.CH4/c1-18(2)16-33(20-11-19(12-28-13-20)24(35)32-7-9-38-10-8-32)25(36)22-15-30-26(27(3,4)5)31-23(22)29-14-21(34)17-37-6;/h15,18-21,28,34H,7-14,16-17H2,1-6H3,(H,29,30,31);1H4/t19-,20+,21?;/m1./s1.
What are the key properties of 2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane?
2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane has a molecular weight of 550.75 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(2-hydroxy-3-methoxypropyl)amino]-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide;methane is sourced from PubChem (CID 158551766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).