7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile

C19H19N7OS — CID 44511309

IUPAC7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCN1CCN(c2ccc(-c3c(C#N)c(N)nc4[nH]c(=S)[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C19H19N7OS/c1-25-6-8-26(9-7-25)12-4-2-11(3-5-12)14-13(10-20)16(21)22-17-15(14)18(27)24-19(28)23-17/h2-5H,6-9H2,1H3,(H4,21,22,23,24,27,28)
InChIKeyMDEGYFWVLZRPHN-UHFFFAOYSA-N
MW393.48 g/mol
LogP1.85
Rot. Bonds2

About 7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 44511309) has the molecular formula C19H19N7OS and a molecular weight of 393.48 g/mol. Its IUPAC name is 7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID44511309
Molecular FormulaC19H19N7OS
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCN1CCN(c2ccc(-c3c(C#N)c(N)nc4[nH]c(=S)[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C19H19N7OS/c1-25-6-8-26(9-7-25)12-4-2-11(3-5-12)14-13(10-20)16(21)22-17-15(14)18(27)24-19(28)23-17/h2-5H,6-9H2,1H3,(H4,21,22,23,24,27,28)
InChIKeyMDEGYFWVLZRPHN-UHFFFAOYSA-N
XLogP1.85
TPSA117.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 44511309) is 7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile is CN1CCN(c2ccc(-c3c(C#N)c(N)nc4[nH]c(=S)[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is MDEGYFWVLZRPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7OS/c1-25-6-8-26(9-7-25)12-4-2-11(3-5-12)14-13(10-20)16(21)22-17-15(14)18(27)24-19(28)23-17/h2-5H,6-9H2,1H3,(H4,21,22,23,24,27,28).
What are the key properties of 7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 393.48 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 44511309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).