4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid

C28H32N8O4S2 — CID 157142817

IUPAC4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid
SMILESCSc1ncc(C=O)c(NC2CCCC2)n1.CSc1ncc2c(C#N)cc(=O)n(C3CCCC3)c2n1.[C-]#[N+]CC(=O)O
InChIInChI=1S/C14H14N4OS.C11H15N3OS.C3H3NO2/c1-20-14-16-8-11-9(7-15)6-12(19)18(13(11)17-14)10-4-2-3-5-10;1-16-11-12-6-8(7-15)10(14-11)13-9-4-2-3-5-9;1-4-2-3(5)6/h6,8,10H,2-5H2,1H3;6-7,9H,2-5H2,1H3,(H,12,13,14);2H2,(H,5,6)
InChIKeyAKJMDYBJJIOIOG-UHFFFAOYSA-N
MW608.75 g/mol
LogP4.86
Rot. Bonds7

About 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid

4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid (PubChem CID 157142817) has the molecular formula C28H32N8O4S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid
PubChem CID157142817
Molecular FormulaC28H32N8O4S2
Molecular Weight608.75 g/mol
Exact Mass608.20
IUPAC Name4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid
SMILESCSc1ncc(C=O)c(NC2CCCC2)n1.CSc1ncc2c(C#N)cc(=O)n(C3CCCC3)c2n1.[C-]#[N+]CC(=O)O
InChIInChI=1S/C14H14N4OS.C11H15N3OS.C3H3NO2/c1-20-14-16-8-11-9(7-15)6-12(19)18(13(11)17-14)10-4-2-3-5-10;1-16-11-12-6-8(7-15)10(14-11)13-9-4-2-3-5-9;1-4-2-3(5)6/h6,8,10H,2-5H2,1H3;6-7,9H,2-5H2,1H3,(H,12,13,14);2H2,(H,5,6)
InChIKeyAKJMDYBJJIOIOG-UHFFFAOYSA-N
XLogP4.86
TPSA168.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid with MolForge

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Related Compounds

2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
CID 87628203
4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 169232430
7-cyclopentyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 58299552
acetamide;5-amino-8-cyclohexyl-2-(cyclohexylamino)pyrido[2,3-d]pyrimidin-7-one
CID 143885415
8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 11395497
4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 86065477
[2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
CID 171547235
6-bromo-8-cyclopentyl-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-5-methyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine
CID 167625830
4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;4-(methylamino)-2-methylsulfanylpyrimidin-5-ol
CID 157091027
1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane
CID 159936604
5-(2-aminoethyl)-N-cyclopentyl-2-methylsulfanylpyrimidin-4-amine
CID 170869062
(8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)methyl acetate
CID 11348177

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid?
The IUPAC name of 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid (CID 157142817) is 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid.
What is the SMILES notation for 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid?
The canonical SMILES for 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid is CSc1ncc(C=O)c(NC2CCCC2)n1.CSc1ncc2c(C#N)cc(=O)n(C3CCCC3)c2n1.[C-]#[N+]CC(=O)O.
What is the InChIKey of 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid?
The InChIKey is AKJMDYBJJIOIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS.C11H15N3OS.C3H3NO2/c1-20-14-16-8-11-9(7-15)6-12(19)18(13(11)17-14)10-4-2-3-5-10;1-16-11-12-6-8(7-15)10(14-11)13-9-4-2-3-5-9;1-4-2-3(5)6/h6,8,10H,2-5H2,1H3;6-7,9H,2-5H2,1H3,(H,12,13,14);2H2,(H,5,6).
What are the key properties of 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid?
4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid has a molecular weight of 608.75 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid is sourced from PubChem (CID 157142817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).