3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine

C40H34F4N14O3 — CID 67174048

IUPAC3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine
SMILESCOc1ccc(F)c(Nc2nccnc2-c2cc(NN(c3ccc(CN4CCOCC4)cn3)c3cc(-c4nccnc4Nc4c(F)ccc(OC)c4F)ncn3)ncn2)c1F
InChIInChI=1S/C40H34F4N14O3/c1-59-28-6-4-24(41)35(33(28)43)54-39-37(45-9-11-47-39)26-17-30(52-21-50-26)56-58(31-8-3-23(19-49-31)20-57-13-15-61-16-14-57)32-18-27(51-22-53-32)38-40(48-12-10-46-38)55-36-25(42)5-7-29(60-2)34(36)44/h3-12,17-19,21-22H,13-16,20H2,1-2H3,(H,47,54)(H,48,55)(H,50,52,56)
InChIKeyYDSOQUFPIUWBRQ-UHFFFAOYSA-N
MW834.80 g/mol
LogP6.63
Rot. Bonds14

About 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine

3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine (PubChem CID 67174048) has the molecular formula C40H34F4N14O3 and a molecular weight of 834.80 g/mol. Its IUPAC name is 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine
PubChem CID67174048
Molecular FormulaC40H34F4N14O3
Molecular Weight834.80 g/mol
Exact Mass834.29
IUPAC Name3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine
SMILESCOc1ccc(F)c(Nc2nccnc2-c2cc(NN(c3ccc(CN4CCOCC4)cn3)c3cc(-c4nccnc4Nc4c(F)ccc(OC)c4F)ncn3)ncn2)c1F
InChIInChI=1S/C40H34F4N14O3/c1-59-28-6-4-24(41)35(33(28)43)54-39-37(45-9-11-47-39)26-17-30(52-21-50-26)56-58(31-8-3-23(19-49-31)20-57-13-15-61-16-14-57)32-18-27(51-22-53-32)38-40(48-12-10-46-38)55-36-25(42)5-7-29(60-2)34(36)44/h3-12,17-19,21-22H,13-16,20H2,1-2H3,(H,47,54)(H,48,55)(H,50,52,56)
InChIKeyYDSOQUFPIUWBRQ-UHFFFAOYSA-N
XLogP6.63
TPSA186.27 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.80
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine?
The IUPAC name of 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine (CID 67174048) is 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine is COc1ccc(F)c(Nc2nccnc2-c2cc(NN(c3ccc(CN4CCOCC4)cn3)c3cc(-c4nccnc4Nc4c(F)ccc(OC)c4F)ncn3)ncn2)c1F.
What is the InChIKey of 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine?
The InChIKey is YDSOQUFPIUWBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F4N14O3/c1-59-28-6-4-24(41)35(33(28)43)54-39-37(45-9-11-47-39)26-17-30(52-21-50-26)56-58(31-8-3-23(19-49-31)20-57-13-15-61-16-14-57)32-18-27(51-22-53-32)38-40(48-12-10-46-38)55-36-25(42)5-7-29(60-2)34(36)44/h3-12,17-19,21-22H,13-16,20H2,1-2H3,(H,47,54)(H,48,55)(H,50,52,56).
What are the key properties of 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine?
3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine has a molecular weight of 834.80 g/mol, XLogP of 6.63, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]hydrazinyl]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine is sourced from PubChem (CID 67174048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).