methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate

C22H32N8O3 — CID 59436321

IUPACmethyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC(C)(C)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H32N8O3/c1-21(2)12-22(3,17(31)32-4)30(13-21)20-25-18(23-16-11-15(27-28-16)14-5-6-14)24-19(26-20)29-7-9-33-10-8-29/h11,14H,5-10,12-13H2,1-4H3,(H2,23,24,25,26,27,28)/t22-/m0/s1
InChIKeyBYOCNAYGVPUEGU-QFIPXVFZSA-N
MW456.55 g/mol
LogP2.22
Rot. Bonds6

About methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate

methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate (PubChem CID 59436321) has the molecular formula C22H32N8O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate
PubChem CID59436321
Molecular FormulaC22H32N8O3
Molecular Weight456.55 g/mol
Exact Mass456.26
IUPAC Namemethyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC(C)(C)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H32N8O3/c1-21(2)12-22(3,17(31)32-4)30(13-21)20-25-18(23-16-11-15(27-28-16)14-5-6-14)24-19(26-20)29-7-9-33-10-8-29/h11,14H,5-10,12-13H2,1-4H3,(H2,23,24,25,26,27,28)/t22-/m0/s1
InChIKeyBYOCNAYGVPUEGU-QFIPXVFZSA-N
XLogP2.22
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide
CID 59436355
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
CID 25205141
acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;N-pyrazin-2-ylformamide
CID 143752175
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoropiperidin-1-yl)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 59436329
N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(3R)-3-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine
CID 143752088
acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;2,2-difluoroethanol;N-(1,3-thiazol-2-yl)formamide
CID 143752141
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide
CID 25207572
6-(azetidin-1-yl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(1-methylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine
CID 143752054
acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(4,4-difluoropiperidin-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine;ethane;N-pyrazin-2-ylformamide
CID 143752064
(4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 143752072
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436459
methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165002851

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate (CID 59436321) is methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)CC(C)(C)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1.
What is the InChIKey of methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate?
The InChIKey is BYOCNAYGVPUEGU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H32N8O3/c1-21(2)12-22(3,17(31)32-4)30(13-21)20-25-18(23-16-11-15(27-28-16)14-5-6-14)24-19(26-20)29-7-9-33-10-8-29/h11,14H,5-10,12-13H2,1-4H3,(H2,23,24,25,26,27,28)/t22-/m0/s1.
What are the key properties of methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate?
methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,4,4-trimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 59436321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).