N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide

C22H29N5O3 — CID 157029382

IUPACN-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)c1nc(-c2cc(OC[C@H]3CO3)ccn2)nc2c1CCC2
InChIInChI=1S/C22H29N5O3/c1-22(2,3)26-19(28)11-27(4)21-16-6-5-7-17(16)24-20(25-21)18-10-14(8-9-23-18)29-12-15-13-30-15/h8-10,15H,5-7,11-13H2,1-4H3,(H,26,28)/t15-/m0/s1
InChIKeyLOMLWZFSGFURDV-HNNXBMFYSA-N
MW411.51 g/mol
LogP2.16
Rot. Bonds7

About N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide

N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide (PubChem CID 157029382) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide
PubChem CID157029382
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)c1nc(-c2cc(OC[C@H]3CO3)ccn2)nc2c1CCC2
InChIInChI=1S/C22H29N5O3/c1-22(2,3)26-19(28)11-27(4)21-16-6-5-7-17(16)24-20(25-21)18-10-14(8-9-23-18)29-12-15-13-30-15/h8-10,15H,5-7,11-13H2,1-4H3,(H,26,28)/t15-/m0/s1
InChIKeyLOMLWZFSGFURDV-HNNXBMFYSA-N
XLogP2.16
TPSA92.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide (CID 157029382) is N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide is CN(CC(=O)NC(C)(C)C)c1nc(-c2cc(OC[C@H]3CO3)ccn2)nc2c1CCC2.
What is the InChIKey of N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide?
The InChIKey is LOMLWZFSGFURDV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-22(2,3)26-19(28)11-27(4)21-16-6-5-7-17(16)24-20(25-21)18-10-14(8-9-23-18)29-12-15-13-30-15/h8-10,15H,5-7,11-13H2,1-4H3,(H,26,28)/t15-/m0/s1.
What are the key properties of N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide?
N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 411.51 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[methyl-[2-[4-[[(2R)-oxiran-2-yl]methoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 157029382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).