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6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

C38H42FN7O4 — CID 66600224

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(CCN4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)nc(C)n2)cc1
InChIInChI=1S/C38H42FN7O4/c1-26-42-35(21-36(43-26)46(24-27-5-9-31(47-2)10-6-27)25-28-7-11-32(48-3)12-8-28)33-19-29(13-14-45-15-17-50-18-16-45)22-40-37(33)44-30-20-34(39)38(49-4)41-23-30/h5-12,19-23H,13-18,24-25H2,1-4H3,(H,40,44)
InChIKeyKIWJKIMGNRZQDC-UHFFFAOYSA-N
MW679.80 g/mol
LogP6.23
Rot. Bonds14

About 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 66600224) has the molecular formula C38H42FN7O4 and a molecular weight of 679.80 g/mol. Its IUPAC name is 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
PubChem CID66600224
Molecular FormulaC38H42FN7O4
Molecular Weight679.80 g/mol
Exact Mass679.33
IUPAC Name6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(CCN4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)nc(C)n2)cc1
InChIInChI=1S/C38H42FN7O4/c1-26-42-35(21-36(43-26)46(24-27-5-9-31(47-2)10-6-27)25-28-7-11-32(48-3)12-8-28)33-19-29(13-14-45-15-17-50-18-16-45)22-40-37(33)44-30-20-34(39)38(49-4)41-23-30/h5-12,19-23H,13-18,24-25H2,1-4H3,(H,40,44)
InChIKeyKIWJKIMGNRZQDC-UHFFFAOYSA-N
XLogP6.23
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (CID 66600224) is 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(CCN4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)nc(C)n2)cc1.
What is the InChIKey of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The InChIKey is KIWJKIMGNRZQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN7O4/c1-26-42-35(21-36(43-26)46(24-27-5-9-31(47-2)10-6-27)25-28-7-11-32(48-3)12-8-28)33-19-29(13-14-45-15-17-50-18-16-45)22-40-37(33)44-30-20-34(39)38(49-4)41-23-30/h5-12,19-23H,13-18,24-25H2,1-4H3,(H,40,44).
What are the key properties of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 679.80 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 66600224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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