3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide

C34H33FN8O2 — CID 71023874

IUPAC3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(CF)c2)cc1Nc1ncccc1-c1cc(Nc2cc(CN3CCOCC3)ccn2)ncn1
InChIInChI=1S/C34H33FN8O2/c1-23-7-8-27(40-34(44)26-5-2-4-24(16-26)20-35)18-29(23)41-33-28(6-3-10-37-33)30-19-32(39-22-38-30)42-31-17-25(9-11-36-31)21-43-12-14-45-15-13-43/h2-11,16-19,22H,12-15,20-21H2,1H3,(H,37,41)(H,40,44)(H,36,38,39,42)
InChIKeyLUUBSCMFEJSTNJ-UHFFFAOYSA-N
MW604.69 g/mol
LogP6.28
Rot. Bonds10

About 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide

3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 71023874) has the molecular formula C34H33FN8O2 and a molecular weight of 604.69 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide
PubChem CID71023874
Molecular FormulaC34H33FN8O2
Molecular Weight604.69 g/mol
Exact Mass604.27
IUPAC Name3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(CF)c2)cc1Nc1ncccc1-c1cc(Nc2cc(CN3CCOCC3)ccn2)ncn1
InChIInChI=1S/C34H33FN8O2/c1-23-7-8-27(40-34(44)26-5-2-4-24(16-26)20-35)18-29(23)41-33-28(6-3-10-37-33)30-19-32(39-22-38-30)42-31-17-25(9-11-36-31)21-43-12-14-45-15-13-43/h2-11,16-19,22H,12-15,20-21H2,1H3,(H,37,41)(H,40,44)(H,36,38,39,42)
InChIKeyLUUBSCMFEJSTNJ-UHFFFAOYSA-N
XLogP6.28
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide (CID 71023874) is 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(CF)c2)cc1Nc1ncccc1-c1cc(Nc2cc(CN3CCOCC3)ccn2)ncn1.
What is the InChIKey of 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide?
The InChIKey is LUUBSCMFEJSTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O2/c1-23-7-8-27(40-34(44)26-5-2-4-24(16-26)20-35)18-29(23)41-33-28(6-3-10-37-33)30-19-32(39-22-38-30)42-31-17-25(9-11-36-31)21-43-12-14-45-15-13-43/h2-11,16-19,22H,12-15,20-21H2,1H3,(H,37,41)(H,40,44)(H,36,38,39,42).
What are the key properties of 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide?
3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide has a molecular weight of 604.69 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 71023874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).