2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine

C40H53BrCl2N10O4S2 — CID 162198197

IUPAC2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine
SMILESCS(=O)(=O)c1ccc(Br)nc1.CS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1.NCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C20H26ClN5O2S.C14H21ClN4.C6H6BrNO2S/c1-29(27,28)17-2-3-19(23-13-17)22-7-4-15-10-18(15)14-5-8-26(9-6-14)20-24-11-16(21)12-25-20;15-12-8-17-14(18-9-12)19-5-2-10(3-6-19)13-7-11(13)1-4-16;1-11(9,10)5-2-3-6(7)8-4-5/h2-3,11-15,18H,4-10H2,1H3,(H,22,23);8-11,13H,1-7,16H2;2-4H,1H3/t15-,18-;11-,13-;/m11./s1
InChIKeyZRFRAKSFTREHSP-DKJHQJBCSA-N
MW952.87 g/mol
LogP6.86
Rot. Bonds12

About 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine

2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine (PubChem CID 162198197) has the molecular formula C40H53BrCl2N10O4S2 and a molecular weight of 952.87 g/mol. Its IUPAC name is 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine.

Molecular Properties

Compound Name2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine
PubChem CID162198197
Molecular FormulaC40H53BrCl2N10O4S2
Molecular Weight952.87 g/mol
Exact Mass950.23
IUPAC Name2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine
SMILESCS(=O)(=O)c1ccc(Br)nc1.CS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1.NCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C20H26ClN5O2S.C14H21ClN4.C6H6BrNO2S/c1-29(27,28)17-2-3-19(23-13-17)22-7-4-15-10-18(15)14-5-8-26(9-6-14)20-24-11-16(21)12-25-20;15-12-8-17-14(18-9-12)19-5-2-10(3-6-19)13-7-11(13)1-4-16;1-11(9,10)5-2-3-6(7)8-4-5/h2-3,11-15,18H,4-10H2,1H3,(H,22,23);8-11,13H,1-7,16H2;2-4H,1H3/t15-,18-;11-,13-;/m11./s1
InChIKeyZRFRAKSFTREHSP-DKJHQJBCSA-N
XLogP6.86
TPSA190.15 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.87
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine with MolForge

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Related Compounds

N-(2-{(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethyl)-5-(methylsulfonyl)pyridin-2-amine
CID 50939526
N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine
CID 75586277
2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene
CID 157424511
2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene
CID 157424512
N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline
CID 159534442
azane;2-bromopyridine;4-chloro-N-pyridin-2-ylpyrimidin-2-amine;4-chloropyrimidin-2-amine;2-(pyridin-2-ylamino)-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidine;4-[2-(sulfinatoamino)ethyl]piperidin-1-ium;chloride
CID 160385805
4-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-propan-2-ylpyridine-2-sulfonamide;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-iodo-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfonyl-5-propan-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine
CID 162090262
5-[(2-Bromo-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-iodo-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfonyl-5-propan-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine
CID 167633873

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine?
The IUPAC name of 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine (CID 162198197) is 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine.
What is the SMILES notation for 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine?
The canonical SMILES for 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine is CS(=O)(=O)c1ccc(Br)nc1.CS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1.NCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine?
The InChIKey is ZRFRAKSFTREHSP-DKJHQJBCSA-N. The full InChI is InChI=1S/C20H26ClN5O2S.C14H21ClN4.C6H6BrNO2S/c1-29(27,28)17-2-3-19(23-13-17)22-7-4-15-10-18(15)14-5-8-26(9-6-14)20-24-11-16(21)12-25-20;15-12-8-17-14(18-9-12)19-5-2-10(3-6-19)13-7-11(13)1-4-16;1-11(9,10)5-2-3-6(7)8-4-5/h2-3,11-15,18H,4-10H2,1H3,(H,22,23);8-11,13H,1-7,16H2;2-4H,1H3/t15-,18-;11-,13-;/m11./s1.
What are the key properties of 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine?
2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine has a molecular weight of 952.87 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylsulfonylpyridine;2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine is sourced from PubChem (CID 162198197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).