6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide

C23H22Cl2N6O2 — CID 155089548

IUPAC6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N2CCC3(CC2)Oc2ccccc2[C@H]3N)nc(N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H22Cl2N6O2/c24-14-6-3-5-13(17(14)25)16-18(21(28)32)29-22(30-20(16)27)31-10-8-23(9-11-31)19(26)12-4-1-2-7-15(12)33-23/h1-7,19H,8-11,26H2,(H2,28,32)(H2,27,29,30)/t19-/m1/s1
InChIKeyCPBAQVNDRVKNJV-LJQANCHMSA-N
MW485.38 g/mol
LogP3.56
Rot. Bonds3

About 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide

6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide (PubChem CID 155089548) has the molecular formula C23H22Cl2N6O2 and a molecular weight of 485.38 g/mol. Its IUPAC name is 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
PubChem CID155089548
Molecular FormulaC23H22Cl2N6O2
Molecular Weight485.38 g/mol
Exact Mass484.12
IUPAC Name6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N2CCC3(CC2)Oc2ccccc2[C@H]3N)nc(N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H22Cl2N6O2/c24-14-6-3-5-13(17(14)25)16-18(21(28)32)29-22(30-20(16)27)31-10-8-23(9-11-31)19(26)12-4-1-2-7-15(12)33-23/h1-7,19H,8-11,26H2,(H2,28,32)(H2,27,29,30)/t19-/m1/s1
InChIKeyCPBAQVNDRVKNJV-LJQANCHMSA-N
XLogP3.56
TPSA133.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide (CID 155089548) is 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide is NC(=O)c1nc(N2CCC3(CC2)Oc2ccccc2[C@H]3N)nc(N)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The InChIKey is CPBAQVNDRVKNJV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22Cl2N6O2/c24-14-6-3-5-13(17(14)25)16-18(21(28)32)29-22(30-20(16)27)31-10-8-23(9-11-31)19(26)12-4-1-2-7-15(12)33-23/h1-7,19H,8-11,26H2,(H2,28,32)(H2,27,29,30)/t19-/m1/s1.
What are the key properties of 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide has a molecular weight of 485.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155089548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).