N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine

C25H29BrFN5OS — CID 145350608

IUPACN-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine
SMILESCOc1ncc(Br)cc1SNc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIInChI=1S/C25H29BrFN5OS/c1-17(2)32-10-8-31(9-11-32)16-18-4-5-21(22(27)12-18)23-14-20(6-7-28-23)30-34-24-13-19(26)15-29-25(24)33-3/h4-7,12-15,17H,8-11,16H2,1-3H3,(H,28,30)
InChIKeyLHXSFCLWDJEWON-UHFFFAOYSA-N
MW546.51 g/mol
LogP5.70
Rot. Bonds8

About N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine

N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine (PubChem CID 145350608) has the molecular formula C25H29BrFN5OS and a molecular weight of 546.51 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine
PubChem CID145350608
Molecular FormulaC25H29BrFN5OS
Molecular Weight546.51 g/mol
Exact Mass545.13
IUPAC NameN-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine
SMILESCOc1ncc(Br)cc1SNc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIInChI=1S/C25H29BrFN5OS/c1-17(2)32-10-8-31(9-11-32)16-18-4-5-21(22(27)12-18)23-14-20(6-7-28-23)30-34-24-13-19(26)15-29-25(24)33-3/h4-7,12-15,17H,8-11,16H2,1-3H3,(H,28,30)
InChIKeyLHXSFCLWDJEWON-UHFFFAOYSA-N
XLogP5.70
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
CID 130332573
2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
CID 130332613
5-chloro-N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
CID 130302764
2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
CID 145350605
5-chloro-N-[2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
CID 130332651
N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine
CID 130332572
N-[2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 130302685
N-[2-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 130332656
N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 130332501
1-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-4-propan-2-ylpiperazine
CID 126752874
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 74539863
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine?
The IUPAC name of N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine (CID 145350608) is N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine?
The canonical SMILES for N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine is COc1ncc(Br)cc1SNc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1.
What is the InChIKey of N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine?
The InChIKey is LHXSFCLWDJEWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrFN5OS/c1-17(2)32-10-8-31(9-11-32)16-18-4-5-21(22(27)12-18)23-14-20(6-7-28-23)30-34-24-13-19(26)15-29-25(24)33-3/h4-7,12-15,17H,8-11,16H2,1-3H3,(H,28,30).
What are the key properties of N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine?
N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine has a molecular weight of 546.51 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxy-3-pyridinyl)sulfanyl]-2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-amine is sourced from PubChem (CID 145350608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).