3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide

C40H39F2N9O7 — CID 130206724

IUPAC3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide
SMILESCCn1cc(Nc2ccc(OCc3cc(C(=O)NCOc4ccc(Nc5ncc(OCc6cc(C(=O)NC)cc(OC)c6F)cn5)cc4)cc(OC)c3F)cn2)cn1
InChIInChI=1S/C40H39F2N9O7/c1-5-51-20-29(16-48-51)49-35-11-10-31(17-44-35)56-21-27-13-25(15-34(55-4)37(27)42)39(53)47-23-58-30-8-6-28(7-9-30)50-40-45-18-32(19-46-40)57-22-26-12-24(38(52)43-2)14-33(54-3)36(26)41/h6-20H,5,21-23H2,1-4H3,(H,43,52)(H,44,49)(H,47,53)(H,45,46,50)
InChIKeyOLDMOESQPYGRPS-UHFFFAOYSA-N
MW795.80 g/mol
LogP6.15
Rot. Bonds18

About 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide

3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide (PubChem CID 130206724) has the molecular formula C40H39F2N9O7 and a molecular weight of 795.80 g/mol. Its IUPAC name is 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide
PubChem CID130206724
Molecular FormulaC40H39F2N9O7
Molecular Weight795.80 g/mol
Exact Mass795.29
IUPAC Name3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide
SMILESCCn1cc(Nc2ccc(OCc3cc(C(=O)NCOc4ccc(Nc5ncc(OCc6cc(C(=O)NC)cc(OC)c6F)cn5)cc4)cc(OC)c3F)cn2)cn1
InChIInChI=1S/C40H39F2N9O7/c1-5-51-20-29(16-48-51)49-35-11-10-31(17-44-35)56-21-27-13-25(15-34(55-4)37(27)42)39(53)47-23-58-30-8-6-28(7-9-30)50-40-45-18-32(19-46-40)57-22-26-12-24(38(52)43-2)14-33(54-3)36(26)41/h6-20H,5,21-23H2,1-4H3,(H,43,52)(H,44,49)(H,47,53)(H,45,46,50)
InChIKeyOLDMOESQPYGRPS-UHFFFAOYSA-N
XLogP6.15
TPSA184.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.80
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide?
The IUPAC name of 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide (CID 130206724) is 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide.
What is the SMILES notation for 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide?
The canonical SMILES for 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide is CCn1cc(Nc2ccc(OCc3cc(C(=O)NCOc4ccc(Nc5ncc(OCc6cc(C(=O)NC)cc(OC)c6F)cn5)cc4)cc(OC)c3F)cn2)cn1.
What is the InChIKey of 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide?
The InChIKey is OLDMOESQPYGRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N9O7/c1-5-51-20-29(16-48-51)49-35-11-10-31(17-44-35)56-21-27-13-25(15-34(55-4)37(27)42)39(53)47-23-58-30-8-6-28(7-9-30)50-40-45-18-32(19-46-40)57-22-26-12-24(38(52)43-2)14-33(54-3)36(26)41/h6-20H,5,21-23H2,1-4H3,(H,43,52)(H,44,49)(H,47,53)(H,45,46,50).
What are the key properties of 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide?
3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide has a molecular weight of 795.80 g/mol, XLogP of 6.15, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-N-[[4-[[5-[[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]methoxy]pyrimidin-2-yl]amino]phenoxy]methyl]-5-methoxybenzamide is sourced from PubChem (CID 130206724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).