2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide

C20H23IN8O2 — CID 118452723

IUPAC2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESCC(C)CC(C=O)N(NI)c1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)cc2)n1
InChIInChI=1S/C20H23IN8O2/c1-13(2)10-16(12-30)29(27-21)20-23-11-17(18(22)31)19(26-20)25-14-4-6-15(7-5-14)28-9-3-8-24-28/h3-9,11-13,16,27H,10H2,1-2H3,(H2,22,31)(H,23,25,26)
InChIKeyMFKYIVINPACTSU-UHFFFAOYSA-N
MW534.36 g/mol
LogP2.78
Rot. Bonds10

About 2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide

2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 118452723) has the molecular formula C20H23IN8O2 and a molecular weight of 534.36 g/mol. Its IUPAC name is 2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID118452723
Molecular FormulaC20H23IN8O2
Molecular Weight534.36 g/mol
Exact Mass534.10
IUPAC Name2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESCC(C)CC(C=O)N(NI)c1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)cc2)n1
InChIInChI=1S/C20H23IN8O2/c1-13(2)10-16(12-30)29(27-21)20-23-11-17(18(22)31)19(26-20)25-14-4-6-15(7-5-14)28-9-3-8-24-28/h3-9,11-13,16,27H,10H2,1-2H3,(H2,22,31)(H,23,25,26)
InChIKeyMFKYIVINPACTSU-UHFFFAOYSA-N
XLogP2.78
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.36
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (CID 118452723) is 2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is CC(C)CC(C=O)N(NI)c1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)cc2)n1.
What is the InChIKey of 2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is MFKYIVINPACTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN8O2/c1-13(2)10-16(12-30)29(27-21)20-23-11-17(18(22)31)19(26-20)25-14-4-6-15(7-5-14)28-9-3-8-24-28/h3-9,11-13,16,27H,10H2,1-2H3,(H2,22,31)(H,23,25,26).
What are the key properties of 2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 534.36 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 118452723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).