(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone

C22H21ClFN5O — CID 143619290

IUPAC(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESC=CC1=C(C(=C)C(=C)/C=N/C(=C)F)CCN(C(=O)c2cc3ncc(Cl)cn3n2)C1C
InChIInChI=1S/C22H21ClFN5O/c1-6-18-15(4)28(8-7-19(18)14(3)13(2)10-25-16(5)24)22(30)20-9-21-26-11-17(23)12-29(21)27-20/h6,9-12,15H,1-3,5,7-8H2,4H3/b25-10-
InChIKeyWETTVVYPGUABHG-MRUKODCESA-N
MW425.90 g/mol
LogP4.72
Rot. Bonds6

About (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 143619290) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID143619290
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESC=CC1=C(C(=C)C(=C)/C=N/C(=C)F)CCN(C(=O)c2cc3ncc(Cl)cn3n2)C1C
InChIInChI=1S/C22H21ClFN5O/c1-6-18-15(4)28(8-7-19(18)14(3)13(2)10-25-16(5)24)22(30)20-9-21-26-11-17(23)12-29(21)27-20/h6,9-12,15H,1-3,5,7-8H2,4H3/b25-10-
InChIKeyWETTVVYPGUABHG-MRUKODCESA-N
XLogP4.72
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 143619290) is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone is C=CC1=C(C(=C)C(=C)/C=N/C(=C)F)CCN(C(=O)c2cc3ncc(Cl)cn3n2)C1C.
What is the InChIKey of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is WETTVVYPGUABHG-MRUKODCESA-N. The full InChI is InChI=1S/C22H21ClFN5O/c1-6-18-15(4)28(8-7-19(18)14(3)13(2)10-25-16(5)24)22(30)20-9-21-26-11-17(23)12-29(21)27-20/h6,9-12,15H,1-3,5,7-8H2,4H3/b25-10-.
What are the key properties of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone?
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 425.90 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 143619290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).