N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide

C19H17ClFIN4O2 — CID 170209336

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N(I)Cc1cccc(F)c1Cl
InChIInChI=1S/C19H17ClFIN4O2/c1-10-13(18(27)26(22)8-11-4-3-5-12(21)15(11)20)14-16(25-19(2)6-7-19)23-9-24-17(14)28-10/h3-5,9H,6-8H2,1-2H3,(H,23,24,25)
InChIKeyVNAZZSMPCWGEET-UHFFFAOYSA-N
MW514.73 g/mol
LogP5.28
Rot. Bonds5

About N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide

N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 170209336) has the molecular formula C19H17ClFIN4O2 and a molecular weight of 514.73 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide
PubChem CID170209336
Molecular FormulaC19H17ClFIN4O2
Molecular Weight514.73 g/mol
Exact Mass514.01
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N(I)Cc1cccc(F)c1Cl
InChIInChI=1S/C19H17ClFIN4O2/c1-10-13(18(27)26(22)8-11-4-3-5-12(21)15(11)20)14-16(25-19(2)6-7-19)23-9-24-17(14)28-10/h3-5,9H,6-8H2,1-2H3,(H,23,24,25)
InChIKeyVNAZZSMPCWGEET-UHFFFAOYSA-N
XLogP5.28
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.73
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide (CID 170209336) is N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide is Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N(I)Cc1cccc(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is VNAZZSMPCWGEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFIN4O2/c1-10-13(18(27)26(22)8-11-4-3-5-12(21)15(11)20)14-16(25-19(2)6-7-19)23-9-24-17(14)28-10/h3-5,9H,6-8H2,1-2H3,(H,23,24,25).
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide?
N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 514.73 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 170209336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).