N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide

C22H27N5O2 — CID 176581223

IUPACN-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide
SMILESCC(C)C(=O)c1ncc([C@H]2CC3CC2C3)cc1NC(=O)CNCc1ccncn1
InChIInChI=1S/C22H27N5O2/c1-13(2)22(29)21-19(8-16(9-25-21)18-7-14-5-15(18)6-14)27-20(28)11-24-10-17-3-4-23-12-26-17/h3-4,8-9,12-15,18,24H,5-7,10-11H2,1-2H3,(H,27,28)/t14?,15?,18-/m0/s1
InChIKeyLQMPYFNFEJDEIE-JMLCCBQJSA-N
MW393.49 g/mol
LogP2.95
Rot. Bonds8

About N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide

N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide (PubChem CID 176581223) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide.

Molecular Properties

Compound NameN-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide
PubChem CID176581223
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide
SMILESCC(C)C(=O)c1ncc([C@H]2CC3CC2C3)cc1NC(=O)CNCc1ccncn1
InChIInChI=1S/C22H27N5O2/c1-13(2)22(29)21-19(8-16(9-25-21)18-7-14-5-15(18)6-14)27-20(28)11-24-10-17-3-4-23-12-26-17/h3-4,8-9,12-15,18,24H,5-7,10-11H2,1-2H3,(H,27,28)/t14?,15?,18-/m0/s1
InChIKeyLQMPYFNFEJDEIE-JMLCCBQJSA-N
XLogP2.95
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-morpholin-4-yl-2-propanoyl-3-pyridinyl)-2-(pyrimidin-4-ylmethylamino)acetamide
CID 176577268
N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen
CID 176581057
2-(benzylamino)-N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]acetamide
CID 176582208
2-(pyrimidin-4-ylmethylamino)acetamide
CID 62758549
N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methylimidazol-4-yl)methylamino]acetamide
CID 176577437
2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide
CID 114110299
N-cyclopropyl-3-(pyrimidin-4-ylmethylamino)propanamide
CID 79385382
ethyl 2-(pyrimidin-4-ylmethylamino)propanoate
CID 62749095
1-cyclopentyl-N-(pyrimidin-4-ylmethyl)methanamine
CID 62760594
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(5-methylpyrazin-2-yl)methylamino]acetamide
CID 95121509
N-(2,4-dimethylphenyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 108999125
N-(2-methoxy-4-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 17066743

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide?
The IUPAC name of N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide (CID 176581223) is N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide.
What is the SMILES notation for N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide?
The canonical SMILES for N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide is CC(C)C(=O)c1ncc([C@H]2CC3CC2C3)cc1NC(=O)CNCc1ccncn1.
What is the InChIKey of N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide?
The InChIKey is LQMPYFNFEJDEIE-JMLCCBQJSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-13(2)22(29)21-19(8-16(9-25-21)18-7-14-5-15(18)6-14)27-20(28)11-24-10-17-3-4-23-12-26-17/h3-4,8-9,12-15,18,24H,5-7,10-11H2,1-2H3,(H,27,28)/t14?,15?,18-/m0/s1.
What are the key properties of N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide?
N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide has a molecular weight of 393.49 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide is sourced from PubChem (CID 176581223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).