6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide

C22H21Cl2N7O2 — CID 155095685

IUPAC6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N2CCC3(CC2)Oc2ncccc2[C@@H]3N)nc(N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H21Cl2N7O2/c23-13-5-1-3-11(15(13)24)14-16(19(27)32)29-21(30-18(14)26)31-9-6-22(7-10-31)17(25)12-4-2-8-28-20(12)33-22/h1-5,8,17H,6-7,9-10,25H2,(H2,27,32)(H2,26,29,30)/t17-/m0/s1
InChIKeyWVQZCPJJNYMBDR-KRWDZBQOSA-N
MW486.36 g/mol
LogP2.96
Rot. Bonds3

About 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide

6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide (PubChem CID 155095685) has the molecular formula C22H21Cl2N7O2 and a molecular weight of 486.36 g/mol. Its IUPAC name is 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
PubChem CID155095685
Molecular FormulaC22H21Cl2N7O2
Molecular Weight486.36 g/mol
Exact Mass485.11
IUPAC Name6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N2CCC3(CC2)Oc2ncccc2[C@@H]3N)nc(N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H21Cl2N7O2/c23-13-5-1-3-11(15(13)24)14-16(19(27)32)29-21(30-18(14)26)31-9-6-22(7-10-31)17(25)12-4-2-8-28-20(12)33-22/h1-5,8,17H,6-7,9-10,25H2,(H2,27,32)(H2,26,29,30)/t17-/m0/s1
InChIKeyWVQZCPJJNYMBDR-KRWDZBQOSA-N
XLogP2.96
TPSA146.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide (CID 155095685) is 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide is NC(=O)c1nc(N2CCC3(CC2)Oc2ncccc2[C@@H]3N)nc(N)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The InChIKey is WVQZCPJJNYMBDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21Cl2N7O2/c23-13-5-1-3-11(15(13)24)14-16(19(27)32)29-21(30-18(14)26)31-9-6-22(7-10-31)17(25)12-4-2-8-28-20(12)33-22/h1-5,8,17H,6-7,9-10,25H2,(H2,27,32)(H2,26,29,30)/t17-/m0/s1.
What are the key properties of 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide has a molecular weight of 486.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155095685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).