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

C23H22Cl2N6O2 — CID 155095722

IUPAC2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC3(CC2)Oc2ncccc2[C@@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H22Cl2N6O2/c1-12-16(13-4-2-6-15(24)17(13)25)18(20(27)32)30-22(29-12)31-10-7-23(8-11-31)19(26)14-5-3-9-28-21(14)33-23/h2-6,9,19H,7-8,10-11,26H2,1H3,(H2,27,32)/t19-/m0/s1
InChIKeyOVHDDZFBOAHCAC-IBGZPJMESA-N
MW485.38 g/mol
LogP3.68
Rot. Bonds3

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

2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 155095722) has the molecular formula C23H22Cl2N6O2 and a molecular weight of 485.38 g/mol. Its IUPAC name is 2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID155095722
Molecular FormulaC23H22Cl2N6O2
Molecular Weight485.38 g/mol
Exact Mass484.12
IUPAC Name2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC3(CC2)Oc2ncccc2[C@@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H22Cl2N6O2/c1-12-16(13-4-2-6-15(24)17(13)25)18(20(27)32)30-22(29-12)31-10-7-23(8-11-31)19(26)14-5-3-9-28-21(14)33-23/h2-6,9,19H,7-8,10-11,26H2,1H3,(H2,27,32)/t19-/m0/s1
InChIKeyOVHDDZFBOAHCAC-IBGZPJMESA-N
XLogP3.68
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (CID 155095722) is 2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1nc(N2CCC3(CC2)Oc2ncccc2[C@@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is OVHDDZFBOAHCAC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22Cl2N6O2/c1-12-16(13-4-2-6-15(24)17(13)25)18(20(27)32)30-22(29-12)31-10-7-23(8-11-31)19(26)14-5-3-9-28-21(14)33-23/h2-6,9,19H,7-8,10-11,26H2,1H3,(H2,27,32)/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 485.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 155095722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).