N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine

C21H28N4O3S — CID 131654128

IUPACN-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
SMILESCC(C)CS(=O)(=O)N1CCC2(COCc3cnc(NCc4ccccc4)nc32)C1
InChIInChI=1S/C21H28N4O3S/c1-16(2)13-29(26,27)25-9-8-21(14-25)15-28-12-18-11-23-20(24-19(18)21)22-10-17-6-4-3-5-7-17/h3-7,11,16H,8-10,12-15H2,1-2H3,(H,22,23,24)
InChIKeyUVFYLNNHNBPQGH-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.55
Rot. Bonds6

About N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine

N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine (PubChem CID 131654128) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine.

Molecular Properties

Compound NameN-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
PubChem CID131654128
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
SMILESCC(C)CS(=O)(=O)N1CCC2(COCc3cnc(NCc4ccccc4)nc32)C1
InChIInChI=1S/C21H28N4O3S/c1-16(2)13-29(26,27)25-9-8-21(14-25)15-28-12-18-11-23-20(24-19(18)21)22-10-17-6-4-3-5-7-17/h3-7,11,16H,8-10,12-15H2,1-2H3,(H,22,23,24)
InChIKeyUVFYLNNHNBPQGH-UHFFFAOYSA-N
XLogP2.55
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
CID 131658966
N,N-dimethyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-sulfonamide
CID 118739753
1-[2-(furan-2-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-2-methoxyethanone
CID 118739280
(8S)-1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 97401526
N-(furan-2-ylmethyl)-1'-[(3-methylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 131656961
2-(cyclopropylmethylamino)-N-propan-2-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-carboxamide
CID 134075875
1-[(8R)-2-(cyclopropylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]ethanone
CID 97401493
[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-(4-methylphenyl)methanone
CID 131662610
N-(cyclopropylmethyl)-1'-(2-methoxyethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 134075872
(3,3-difluorocyclobutyl)-[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
CID 155835012
N,N-dimethyl-2-[(8S)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]acetamide
CID 97401528
2-(benzylamino)-7-methyl-N-(2-morpholin-4-ylethyl)-5,6-dihydrocyclopenta[d]pyrimidine-7-carboxamide
CID 134811121

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
The IUPAC name of N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine (CID 131654128) is N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine.
What is the SMILES notation for N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
The canonical SMILES for N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine is CC(C)CS(=O)(=O)N1CCC2(COCc3cnc(NCc4ccccc4)nc32)C1.
What is the InChIKey of N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
The InChIKey is UVFYLNNHNBPQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-16(2)13-29(26,27)25-9-8-21(14-25)15-28-12-18-11-23-20(24-19(18)21)22-10-17-6-4-3-5-7-17/h3-7,11,16H,8-10,12-15H2,1-2H3,(H,22,23,24).
What are the key properties of N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine has a molecular weight of 416.55 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine is sourced from PubChem (CID 131654128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).