N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide

C24H26FN5O3 — CID 143207811

IUPACN-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1C=CC=C([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)C=C1
InChIInChI=1S/C24H26FN5O3/c1-16(31)28(2)18-6-4-5-17(7-8-18)22-15-30(11-12-33-22)24-27-21(13-23(32)29(24)3)19-9-10-26-14-20(19)25/h4-10,13-14,18,22H,11-12,15H2,1-3H3/t18?,22-/m1/s1
InChIKeyJCBABZKFBFJRSJ-LMNIDFBRSA-N
MW451.50 g/mol
LogP2.09
Rot. Bonds4

About N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide

N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide (PubChem CID 143207811) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide
PubChem CID143207811
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC NameN-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1C=CC=C([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)C=C1
InChIInChI=1S/C24H26FN5O3/c1-16(31)28(2)18-6-4-5-17(7-8-18)22-15-30(11-12-33-22)24-27-21(13-23(32)29(24)3)19-9-10-26-14-20(19)25/h4-10,13-14,18,22H,11-12,15H2,1-3H3/t18?,22-/m1/s1
InChIKeyJCBABZKFBFJRSJ-LMNIDFBRSA-N
XLogP2.09
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide?
The IUPAC name of N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide (CID 143207811) is N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide?
The canonical SMILES for N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide is CC(=O)N(C)C1C=CC=C([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)C=C1.
What is the InChIKey of N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide?
The InChIKey is JCBABZKFBFJRSJ-LMNIDFBRSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-16(31)28(2)18-6-4-5-17(7-8-18)22-15-30(11-12-33-22)24-27-21(13-23(32)29(24)3)19-9-10-26-14-20(19)25/h4-10,13-14,18,22H,11-12,15H2,1-3H3/t18?,22-/m1/s1.
What are the key properties of N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide?
N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide has a molecular weight of 451.50 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide is sourced from PubChem (CID 143207811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).