3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one

C19H19ClFN5O2 — CID 153392210

IUPAC3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
SMILESCC/C(Cl)=C\C(=C(/C)F)c1cc(Nc2ncnc3[nH]ccc23)c(OC)[nH]c1=O
InChIInChI=1S/C19H19ClFN5O2/c1-4-11(20)7-13(10(2)21)14-8-15(19(28-3)26-18(14)27)25-17-12-5-6-22-16(12)23-9-24-17/h5-9H,4H2,1-3H3,(H,26,27)(H2,22,23,24,25)/b11-7+,13-10-
InChIKeyXICJAAGGXWVCFW-JSJZFMHOSA-N
MW403.85 g/mol
LogP4.63
Rot. Bonds6

About 3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one

3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one (PubChem CID 153392210) has the molecular formula C19H19ClFN5O2 and a molecular weight of 403.85 g/mol. Its IUPAC name is 3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
PubChem CID153392210
Molecular FormulaC19H19ClFN5O2
Molecular Weight403.85 g/mol
Exact Mass403.12
IUPAC Name3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
SMILESCC/C(Cl)=C\C(=C(/C)F)c1cc(Nc2ncnc3[nH]ccc23)c(OC)[nH]c1=O
InChIInChI=1S/C19H19ClFN5O2/c1-4-11(20)7-13(10(2)21)14-8-15(19(28-3)26-18(14)27)25-17-12-5-6-22-16(12)23-9-24-17/h5-9H,4H2,1-3H3,(H,26,27)(H2,22,23,24,25)/b11-7+,13-10-
InChIKeyXICJAAGGXWVCFW-JSJZFMHOSA-N
XLogP4.63
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
The IUPAC name of 3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one (CID 153392210) is 3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one.
What is the SMILES notation for 3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
The canonical SMILES for 3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one is CC/C(Cl)=C\C(=C(/C)F)c1cc(Nc2ncnc3[nH]ccc23)c(OC)[nH]c1=O.
What is the InChIKey of 3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
The InChIKey is XICJAAGGXWVCFW-JSJZFMHOSA-N. The full InChI is InChI=1S/C19H19ClFN5O2/c1-4-11(20)7-13(10(2)21)14-8-15(19(28-3)26-18(14)27)25-17-12-5-6-22-16(12)23-9-24-17/h5-9H,4H2,1-3H3,(H,26,27)(H2,22,23,24,25)/b11-7+,13-10-.
What are the key properties of 3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one has a molecular weight of 403.85 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one is sourced from PubChem (CID 153392210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).