(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one

C17H15Cl2N7O — CID 58278255

IUPAC(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCn1cc(Cl)c(CN2C(=O)/C(=C\c3ccc[nH]3)c3c(Cl)nc(N)nc32)n1
InChIInChI=1S/C17H15Cl2N7O/c1-2-25-7-11(18)12(24-25)8-26-15-13(14(19)22-17(20)23-15)10(16(26)27)6-9-4-3-5-21-9/h3-7,21H,2,8H2,1H3,(H2,20,22,23)/b10-6-
InChIKeyTZVKNVVZWNRTND-POHAHGRESA-N
MW404.26 g/mol
LogP3.00
Rot. Bonds4

About (5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278255) has the molecular formula C17H15Cl2N7O and a molecular weight of 404.26 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58278255
Molecular FormulaC17H15Cl2N7O
Molecular Weight404.26 g/mol
Exact Mass403.07
IUPAC Name(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCn1cc(Cl)c(CN2C(=O)/C(=C\c3ccc[nH]3)c3c(Cl)nc(N)nc32)n1
InChIInChI=1S/C17H15Cl2N7O/c1-2-25-7-11(18)12(24-25)8-26-15-13(14(19)22-17(20)23-15)10(16(26)27)6-9-4-3-5-21-9/h3-7,21H,2,8H2,1H3,(H2,20,22,23)/b10-6-
InChIKeyTZVKNVVZWNRTND-POHAHGRESA-N
XLogP3.00
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one (CID 58278255) is (5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one is CCn1cc(Cl)c(CN2C(=O)/C(=C\c3ccc[nH]3)c3c(Cl)nc(N)nc32)n1.
What is the InChIKey of (5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is TZVKNVVZWNRTND-POHAHGRESA-N. The full InChI is InChI=1S/C17H15Cl2N7O/c1-2-25-7-11(18)12(24-25)8-26-15-13(14(19)22-17(20)23-15)10(16(26)27)6-9-4-3-5-21-9/h3-7,21H,2,8H2,1H3,(H2,20,22,23)/b10-6-.
What are the key properties of (5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 404.26 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).