3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one

C19H17ClFN5O — CID 153392169

IUPAC3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
SMILESCCc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C19H17ClFN5O/c1-2-15-16(25-18-11-5-6-22-17(11)23-9-24-18)8-13(19(27)26-15)12-7-10(20)3-4-14(12)21/h5-9H,2-4H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyPJNIZYVFCLARQT-UHFFFAOYSA-N
MW385.83 g/mol
LogP4.55
Rot. Bonds4

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

3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one (PubChem CID 153392169) has the molecular formula C19H17ClFN5O and a molecular weight of 385.83 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
PubChem CID153392169
Molecular FormulaC19H17ClFN5O
Molecular Weight385.83 g/mol
Exact Mass385.11
IUPAC Name3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
SMILESCCc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C19H17ClFN5O/c1-2-15-16(25-18-11-5-6-22-17(11)23-9-24-18)8-13(19(27)26-15)12-7-10(20)3-4-14(12)21/h5-9H,2-4H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyPJNIZYVFCLARQT-UHFFFAOYSA-N
XLogP4.55
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
The IUPAC name of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one (CID 153392169) is 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one.
What is the SMILES notation for 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
The canonical SMILES for 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one is CCc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]ccc12.
What is the InChIKey of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
The InChIKey is PJNIZYVFCLARQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O/c1-2-15-16(25-18-11-5-6-22-17(11)23-9-24-18)8-13(19(27)26-15)12-7-10(20)3-4-14(12)21/h5-9H,2-4H2,1H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one has a molecular weight of 385.83 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one is sourced from PubChem (CID 153392169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).