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

C50H46F4N16O4 — CID 87609086

IUPAC3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine
SMILESCOc1ccc(F)c(Nc2nccnc2-c2cc(N(c3ccc(CN4CCOCC4)cn3)N(c3cc(CN4CCOCC4)ccn3)c3cc(-c4nccnc4Nc4c(F)ccc(OC)c4F)ncn3)ncn2)c1F
InChIInChI=1S/C50H46F4N16O4/c1-71-37-6-4-33(51)45(43(37)53)65-49-47(56-11-13-58-49)35-24-41(63-29-61-35)69(39-8-3-32(26-60-39)28-68-17-21-74-22-18-68)70(40-23-31(9-10-55-40)27-67-15-19-73-20-16-67)42-25-36(62-30-64-42)48-50(59-14-12-57-48)66-46-34(52)5-7-38(72-2)44(46)54/h3-14,23-26,29-30H,15-22,27-28H2,1-2H3,(H,58,65)(H,59,66)
InChIKeyKDTOHRXKQCNYQH-UHFFFAOYSA-N
MW1011.02 g/mol
LogP7.59
Rot. Bonds17

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

3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine (PubChem CID 87609086) has the molecular formula C50H46F4N16O4 and a molecular weight of 1011.02 g/mol. Its IUPAC name is 3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine
PubChem CID87609086
Molecular FormulaC50H46F4N16O4
Molecular Weight1011.02 g/mol
Exact Mass1010.38
IUPAC Name3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine
SMILESCOc1ccc(F)c(Nc2nccnc2-c2cc(N(c3ccc(CN4CCOCC4)cn3)N(c3cc(CN4CCOCC4)ccn3)c3cc(-c4nccnc4Nc4c(F)ccc(OC)c4F)ncn3)ncn2)c1F
InChIInChI=1S/C50H46F4N16O4/c1-71-37-6-4-33(51)45(43(37)53)65-49-47(56-11-13-58-49)35-24-41(63-29-61-35)69(39-8-3-32(26-60-39)28-68-17-21-74-22-18-68)70(40-23-31(9-10-55-40)27-67-15-19-73-20-16-67)42-25-36(62-30-64-42)48-50(59-14-12-57-48)66-46-34(52)5-7-38(72-2)44(46)54/h3-14,23-26,29-30H,15-22,27-28H2,1-2H3,(H,58,65)(H,59,66)
InChIKeyKDTOHRXKQCNYQH-UHFFFAOYSA-N
XLogP7.59
TPSA202.84 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.02
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine?
The IUPAC name of 3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine (CID 87609086) is 3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine is COc1ccc(F)c(Nc2nccnc2-c2cc(N(c3ccc(CN4CCOCC4)cn3)N(c3cc(CN4CCOCC4)ccn3)c3cc(-c4nccnc4Nc4c(F)ccc(OC)c4F)ncn3)ncn2)c1F.
What is the InChIKey of 3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine?
The InChIKey is KDTOHRXKQCNYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F4N16O4/c1-71-37-6-4-33(51)45(43(37)53)65-49-47(56-11-13-58-49)35-24-41(63-29-61-35)69(39-8-3-32(26-60-39)28-68-17-21-74-22-18-68)70(40-23-31(9-10-55-40)27-67-15-19-73-20-16-67)42-25-36(62-30-64-42)48-50(59-14-12-57-48)66-46-34(52)5-7-38(72-2)44(46)54/h3-14,23-26,29-30H,15-22,27-28H2,1-2H3,(H,58,65)(H,59,66).
What are the key properties of 3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine?
3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine has a molecular weight of 1011.02 g/mol, XLogP of 7.59, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[6-[3-(2,6-difluoro-3-methoxyanilino)pyrazin-2-yl]pyrimidin-4-yl]-[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N-(2,6-difluoro-3-methoxyphenyl)pyrazin-2-amine is sourced from PubChem (CID 87609086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).