N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide

C20H27FN6O3 — CID 167190771

IUPACN-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide
SMILESCC/C(=C\C(CF)Nc1ncnc2c1cc(O[C@H]1CCNC1)c(=O)n2C)NC(C)=O
InChIInChI=1S/C20H27FN6O3/c1-4-13(25-12(2)28)7-14(9-21)26-18-16-8-17(30-15-5-6-22-10-15)20(29)27(3)19(16)24-11-23-18/h7-8,11,14-15,22H,4-6,9-10H2,1-3H3,(H,25,28)(H,23,24,26)/b13-7+/t14?,15-/m0/s1
InChIKeySTXMLMVUTWRLIN-OQXQRPPFSA-N
MW418.47 g/mol
LogP1.25
Rot. Bonds8

About N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide

N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide (PubChem CID 167190771) has the molecular formula C20H27FN6O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide
PubChem CID167190771
Molecular FormulaC20H27FN6O3
Molecular Weight418.47 g/mol
Exact Mass418.21
IUPAC NameN-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide
SMILESCC/C(=C\C(CF)Nc1ncnc2c1cc(O[C@H]1CCNC1)c(=O)n2C)NC(C)=O
InChIInChI=1S/C20H27FN6O3/c1-4-13(25-12(2)28)7-14(9-21)26-18-16-8-17(30-15-5-6-22-10-15)20(29)27(3)19(16)24-11-23-18/h7-8,11,14-15,22H,4-6,9-10H2,1-3H3,(H,25,28)(H,23,24,26)/b13-7+/t14?,15-/m0/s1
InChIKeySTXMLMVUTWRLIN-OQXQRPPFSA-N
XLogP1.25
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide?
The IUPAC name of N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide (CID 167190771) is N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide.
What is the SMILES notation for N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide?
The canonical SMILES for N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide is CC/C(=C\C(CF)Nc1ncnc2c1cc(O[C@H]1CCNC1)c(=O)n2C)NC(C)=O.
What is the InChIKey of N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide?
The InChIKey is STXMLMVUTWRLIN-OQXQRPPFSA-N. The full InChI is InChI=1S/C20H27FN6O3/c1-4-13(25-12(2)28)7-14(9-21)26-18-16-8-17(30-15-5-6-22-10-15)20(29)27(3)19(16)24-11-23-18/h7-8,11,14-15,22H,4-6,9-10H2,1-3H3,(H,25,28)(H,23,24,26)/b13-7+/t14?,15-/m0/s1.
What are the key properties of N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide?
N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide has a molecular weight of 418.47 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-6-fluoro-5-[[8-methyl-7-oxo-6-[(3S)-pyrrolidin-3-yl]oxypyrido[2,3-d]pyrimidin-4-yl]amino]hex-3-en-3-yl]acetamide is sourced from PubChem (CID 167190771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).