(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

C20H17ClF3N7O2 — CID 58278571

IUPAC(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(F)(F)F)[nH]n3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C20H17ClF3N7O2/c1-8-6-26-12(9(2)15(8)33-3)7-31-17-14(16(21)27-19(25)28-17)11(18(31)32)4-10-5-13(30-29-10)20(22,23)24/h4-6H,7H2,1-3H3,(H,29,30)(H2,25,27,28)/b11-4-
InChIKeyHWFWSSQVIYCSPN-WCIBSUBMSA-N
MW479.85 g/mol
LogP3.56
Rot. Bonds4

About (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278571) has the molecular formula C20H17ClF3N7O2 and a molecular weight of 479.85 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58278571
Molecular FormulaC20H17ClF3N7O2
Molecular Weight479.85 g/mol
Exact Mass479.11
IUPAC Name(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(F)(F)F)[nH]n3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C20H17ClF3N7O2/c1-8-6-26-12(9(2)15(8)33-3)7-31-17-14(16(21)27-19(25)28-17)11(18(31)32)4-10-5-13(30-29-10)20(22,23)24/h4-6H,7H2,1-3H3,(H,29,30)(H2,25,27,28)/b11-4-
InChIKeyHWFWSSQVIYCSPN-WCIBSUBMSA-N
XLogP3.56
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278571) is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(F)(F)F)[nH]n3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HWFWSSQVIYCSPN-WCIBSUBMSA-N. The full InChI is InChI=1S/C20H17ClF3N7O2/c1-8-6-26-12(9(2)15(8)33-3)7-31-17-14(16(21)27-19(25)28-17)11(18(31)32)4-10-5-13(30-29-10)20(22,23)24/h4-6H,7H2,1-3H3,(H,29,30)(H2,25,27,28)/b11-4-.
What are the key properties of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 479.85 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).