5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile

C20H16ClN9O2 — CID 137078172

IUPAC5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(O)c(C=c2cnn3/c(=N/C4CC4)cc(Nc4ncc(C#N)cc4Cl)nc23)[nH]c1=O
InChIInChI=1S/C20H16ClN9O2/c1-29-19(31)14(26-20(29)32)5-11-9-24-30-16(25-12-2-3-12)6-15(28-18(11)30)27-17-13(21)4-10(7-22)8-23-17/h4-6,8-9,12,31H,2-3H2,1H3,(H,23,27)(H,26,32)/b11-5?,25-16+
InChIKeyUWAFQAAOVMCEFR-UVNACIMOSA-N
MW449.86 g/mol
LogP0.74
Rot. Bonds4

About 5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile

5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile (PubChem CID 137078172) has the molecular formula C20H16ClN9O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile
PubChem CID137078172
Molecular FormulaC20H16ClN9O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC Name5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(O)c(C=c2cnn3/c(=N/C4CC4)cc(Nc4ncc(C#N)cc4Cl)nc23)[nH]c1=O
InChIInChI=1S/C20H16ClN9O2/c1-29-19(31)14(26-20(29)32)5-11-9-24-30-16(25-12-2-3-12)6-15(28-18(11)30)27-17-13(21)4-10(7-22)8-23-17/h4-6,8-9,12,31H,2-3H2,1H3,(H,23,27)(H,26,32)/b11-5?,25-16+
InChIKeyUWAFQAAOVMCEFR-UVNACIMOSA-N
XLogP0.74
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile (CID 137078172) is 5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile is Cn1c(O)c(C=c2cnn3/c(=N/C4CC4)cc(Nc4ncc(C#N)cc4Cl)nc23)[nH]c1=O.
What is the InChIKey of 5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile?
The InChIKey is UWAFQAAOVMCEFR-UVNACIMOSA-N. The full InChI is InChI=1S/C20H16ClN9O2/c1-29-19(31)14(26-20(29)32)5-11-9-24-30-16(25-12-2-3-12)6-15(28-18(11)30)27-17-13(21)4-10(7-22)8-23-17/h4-6,8-9,12,31H,2-3H2,1H3,(H,23,27)(H,26,32)/b11-5?,25-16+.
What are the key properties of 5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile?
5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile has a molecular weight of 449.86 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 137078172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).