N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide

C27H31FN8O2 — CID 68984833

IUPACN-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2nccc(-c3ccc(NC(=O)CN4CCOCC4)nc3)n2)cc1F
InChIInChI=1S/C27H31FN8O2/c1-34-15-21-13-20(34)16-36(21)24-4-3-19(12-22(24)28)31-27-29-7-6-23(32-27)18-2-5-25(30-14-18)33-26(37)17-35-8-10-38-11-9-35/h2-7,12,14,20-21H,8-11,13,15-17H2,1H3,(H,29,31,32)(H,30,33,37)/t20-,21-/m0/s1
InChIKeyMMAHKXOWNHFVAP-SFTDATJTSA-N
MW518.60 g/mol
LogP2.58
Rot. Bonds7

About N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide

N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide (PubChem CID 68984833) has the molecular formula C27H31FN8O2 and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide
PubChem CID68984833
Molecular FormulaC27H31FN8O2
Molecular Weight518.60 g/mol
Exact Mass518.26
IUPAC NameN-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2nccc(-c3ccc(NC(=O)CN4CCOCC4)nc3)n2)cc1F
InChIInChI=1S/C27H31FN8O2/c1-34-15-21-13-20(34)16-36(21)24-4-3-19(12-22(24)28)31-27-29-7-6-23(32-27)18-2-5-25(30-14-18)33-26(37)17-35-8-10-38-11-9-35/h2-7,12,14,20-21H,8-11,13,15-17H2,1H3,(H,29,31,32)(H,30,33,37)/t20-,21-/m0/s1
InChIKeyMMAHKXOWNHFVAP-SFTDATJTSA-N
XLogP2.58
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide (CID 68984833) is N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide is CN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2nccc(-c3ccc(NC(=O)CN4CCOCC4)nc3)n2)cc1F.
What is the InChIKey of N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The InChIKey is MMAHKXOWNHFVAP-SFTDATJTSA-N. The full InChI is InChI=1S/C27H31FN8O2/c1-34-15-21-13-20(34)16-36(21)24-4-3-19(12-22(24)28)31-27-29-7-6-23(32-27)18-2-5-25(30-14-18)33-26(37)17-35-8-10-38-11-9-35/h2-7,12,14,20-21H,8-11,13,15-17H2,1H3,(H,29,31,32)(H,30,33,37)/t20-,21-/m0/s1.
What are the key properties of N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide?
N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide has a molecular weight of 518.60 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 68984833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).