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

C25H25Cl2N5O — CID 155089443

IUPAC2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H25Cl2N5O/c1-14-19(17-7-4-8-18(26)20(17)27)21(23(29)33)31-24(30-14)32-11-9-25(10-12-32)13-15-5-2-3-6-16(15)22(25)28/h2-8,22H,9-13,28H2,1H3,(H2,29,33)/t22-/m1/s1
InChIKeyXSYLOXNCEUTJFH-JOCHJYFZSA-N
MW482.42 g/mol
LogP4.70
Rot. Bonds3

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

2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 155089443) has the molecular formula C25H25Cl2N5O and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID155089443
Molecular FormulaC25H25Cl2N5O
Molecular Weight482.42 g/mol
Exact Mass481.14
IUPAC Name2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H25Cl2N5O/c1-14-19(17-7-4-8-18(26)20(17)27)21(23(29)33)31-24(30-14)32-11-9-25(10-12-32)13-15-5-2-3-6-16(15)22(25)28/h2-8,22H,9-13,28H2,1H3,(H2,29,33)/t22-/m1/s1
InChIKeyXSYLOXNCEUTJFH-JOCHJYFZSA-N
XLogP4.70
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (CID 155089443) is 2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is XSYLOXNCEUTJFH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25Cl2N5O/c1-14-19(17-7-4-8-18(26)20(17)27)21(23(29)33)31-24(30-14)32-11-9-25(10-12-32)13-15-5-2-3-6-16(15)22(25)28/h2-8,22H,9-13,28H2,1H3,(H2,29,33)/t22-/m1/s1.
What are the key properties of 2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 482.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 155089443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).