2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide

C27H46N6O4 — CID 25242438

IUPAC2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C27H46N6O4/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-9-12-37-13-10-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-8-7-11-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1
InChIKeyISBMTDVOSWIALV-RTWAWAEBSA-N
MW518.70 g/mol
LogP2.16
Rot. Bonds10

About 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide

2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 25242438) has the molecular formula C27H46N6O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID25242438
Molecular FormulaC27H46N6O4
Molecular Weight518.70 g/mol
Exact Mass518.36
IUPAC Name2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C27H46N6O4/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-9-12-37-13-10-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-8-7-11-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1
InChIKeyISBMTDVOSWIALV-RTWAWAEBSA-N
XLogP2.16
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (CID 25242438) is 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is COCCCNc1nc(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-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is ISBMTDVOSWIALV-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H46N6O4/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-9-12-37-13-10-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-8-7-11-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1.
What are the key properties of 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 518.70 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 25242438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).