6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C33H48BClN12O2 — CID 157464618

IUPAC6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESC.C[C@H]1CCCN1c1ncc(-c2cncc(N)n2)cn1.C[C@H]1CCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cncc(Cl)n1
InChIInChI=1S/C15H24BN3O2.C13H16N6.C4H4ClN3.CH4/c1-11-7-6-8-19(11)13-17-9-12(10-18-13)16-20-14(2,3)15(4,5)21-16;1-9-3-2-4-19(9)13-16-5-10(6-17-13)11-7-15-8-12(14)18-11;5-3-1-7-2-4(6)8-3;/h9-11H,6-8H2,1-5H3;5-9H,2-4H2,1H3,(H2,14,18);1-2H,(H2,6,8);1H4/t11-;9-;;/m00../s1
InChIKeyBUIAKVGWNVXJMD-CQJXHOHMSA-N
MW691.09 g/mol
LogP4.62
Rot. Bonds4

About 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 157464618) has the molecular formula C33H48BClN12O2 and a molecular weight of 691.09 g/mol. Its IUPAC name is 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

Compound Name6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
PubChem CID157464618
Molecular FormulaC33H48BClN12O2
Molecular Weight691.09 g/mol
Exact Mass690.38
IUPAC Name6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESC.C[C@H]1CCCN1c1ncc(-c2cncc(N)n2)cn1.C[C@H]1CCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cncc(Cl)n1
InChIInChI=1S/C15H24BN3O2.C13H16N6.C4H4ClN3.CH4/c1-11-7-6-8-19(11)13-17-9-12(10-18-13)16-20-14(2,3)15(4,5)21-16;1-9-3-2-4-19(9)13-16-5-10(6-17-13)11-7-15-8-12(14)18-11;5-3-1-7-2-4(6)8-3;/h9-11H,6-8H2,1-5H3;5-9H,2-4H2,1H3,(H2,14,18);1-2H,(H2,6,8);1H4/t11-;9-;;/m00../s1
InChIKeyBUIAKVGWNVXJMD-CQJXHOHMSA-N
XLogP4.62
TPSA180.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.09
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine with MolForge

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Related Compounds

6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyridin-2-amine
CID 90293508
1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 99867847
2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine
CID 99935212
CID 159175682
CID 159175682
2-[(2R)-2-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 99865696
2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide
CID 99867438
2-chloro-N-[[(2S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]acetamide
CID 99867461
2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol
CID 71633905
2-(4-fluoropiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 75201253
N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]ethane-1,2-diamine
CID 99867447
2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol
CID 99867449
6-(2-methylazepan-1-yl)pyrazin-2-amine
CID 80647238

Frequently Asked Questions

What is the IUPAC name of 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The IUPAC name of 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 157464618) is 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.
What is the SMILES notation for 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The canonical SMILES for 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is C.C[C@H]1CCCN1c1ncc(-c2cncc(N)n2)cn1.C[C@H]1CCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cncc(Cl)n1.
What is the InChIKey of 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The InChIKey is BUIAKVGWNVXJMD-CQJXHOHMSA-N. The full InChI is InChI=1S/C15H24BN3O2.C13H16N6.C4H4ClN3.CH4/c1-11-7-6-8-19(11)13-17-9-12(10-18-13)16-20-14(2,3)15(4,5)21-16;1-9-3-2-4-19(9)13-16-5-10(6-17-13)11-7-15-8-12(14)18-11;5-3-1-7-2-4(6)8-3;/h9-11H,6-8H2,1-5H3;5-9H,2-4H2,1H3,(H2,14,18);1-2H,(H2,6,8);1H4/t11-;9-;;/m00../s1.
What are the key properties of 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 691.09 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyrazin-2-amine;methane;6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-amine;2-[(2S)-2-methylpyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 157464618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).