2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

C29H31ClFN5O4 — CID 139430461

IUPAC2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNCCO)c(OC)n4)c3F)c2Cl)ccc1CNCCO
InChIInChI=1S/C29H31ClFN5O4/c1-39-28-18(15-32-11-13-37)9-10-23(35-28)21-7-3-5-19(26(21)30)20-6-4-8-22(27(20)31)24-17-34-25(16-33-12-14-38)29(36-24)40-2/h3-10,17,32-33,37-38H,11-16H2,1-2H3
InChIKeyBGXYNTKHIVIDSM-UHFFFAOYSA-N
MW568.05 g/mol
LogP3.85
Rot. Bonds13

About 2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (PubChem CID 139430461) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
PubChem CID139430461
Molecular FormulaC29H31ClFN5O4
Molecular Weight568.05 g/mol
Exact Mass567.20
IUPAC Name2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNCCO)c(OC)n4)c3F)c2Cl)ccc1CNCCO
InChIInChI=1S/C29H31ClFN5O4/c1-39-28-18(15-32-11-13-37)9-10-23(35-28)21-7-3-5-19(26(21)30)20-6-4-8-22(27(20)31)24-17-34-25(16-33-12-14-38)29(36-24)40-2/h3-10,17,32-33,37-38H,11-16H2,1-2H3
InChIKeyBGXYNTKHIVIDSM-UHFFFAOYSA-N
XLogP3.85
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.05
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
The IUPAC name of 2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (CID 139430461) is 2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.
What is the SMILES notation for 2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
The canonical SMILES for 2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCCO)c(OC)n4)c3F)c2Cl)ccc1CNCCO.
What is the InChIKey of 2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
The InChIKey is BGXYNTKHIVIDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c1-39-28-18(15-32-11-13-37)9-10-23(35-28)21-7-3-5-19(26(21)30)20-6-4-8-22(27(20)31)24-17-34-25(16-33-12-14-38)29(36-24)40-2/h3-10,17,32-33,37-38H,11-16H2,1-2H3.
What are the key properties of 2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol has a molecular weight of 568.05 g/mol, XLogP of 3.85, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 139430461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).