2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide

C26H43N5O3 — CID 68768874

IUPAC2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCCC(O)[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccnc(C(C)(C)C)n2)C1=O
InChIInChI=1S/C26H43N5O3/c1-8-22(32)18-15-17(30(7)16(2)3)9-10-21(18)31-14-12-20(24(31)34)28-23(33)19-11-13-27-25(29-19)26(4,5)6/h11,13,16-18,20-22,32H,8-10,12,14-15H2,1-7H3,(H,28,33)/t17-,18+,20?,21+,22?/m1/s1
InChIKeyDAIYEMOYRVDTRP-KXXMNFKESA-N
MW473.66 g/mol
LogP2.75
Rot. Bonds7

About 2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide

2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide (PubChem CID 68768874) has the molecular formula C26H43N5O3 and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide
PubChem CID68768874
Molecular FormulaC26H43N5O3
Molecular Weight473.66 g/mol
Exact Mass473.34
IUPAC Name2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCCC(O)[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccnc(C(C)(C)C)n2)C1=O
InChIInChI=1S/C26H43N5O3/c1-8-22(32)18-15-17(30(7)16(2)3)9-10-21(18)31-14-12-20(24(31)34)28-23(33)19-11-13-27-25(29-19)26(4,5)6/h11,13,16-18,20-22,32H,8-10,12,14-15H2,1-7H3,(H,28,33)/t17-,18+,20?,21+,22?/m1/s1
InChIKeyDAIYEMOYRVDTRP-KXXMNFKESA-N
XLogP2.75
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide (CID 68768874) is 2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide is CCC(O)[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccnc(C(C)(C)C)n2)C1=O.
What is the InChIKey of 2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide?
The InChIKey is DAIYEMOYRVDTRP-KXXMNFKESA-N. The full InChI is InChI=1S/C26H43N5O3/c1-8-22(32)18-15-17(30(7)16(2)3)9-10-21(18)31-14-12-20(24(31)34)28-23(33)19-11-13-27-25(29-19)26(4,5)6/h11,13,16-18,20-22,32H,8-10,12,14-15H2,1-7H3,(H,28,33)/t17-,18+,20?,21+,22?/m1/s1.
What are the key properties of 2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide?
2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide has a molecular weight of 473.66 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 68768874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).