[2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone

C23H23N5O2 — CID 131658966

IUPAC[2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC2(COCc3cnc(NCc4ccccc4)nc32)C1
InChIInChI=1S/C23H23N5O2/c29-21(18-6-9-24-10-7-18)28-11-8-23(15-28)16-30-14-19-13-26-22(27-20(19)23)25-12-17-4-2-1-3-5-17/h1-7,9-10,13H,8,11-12,14-16H2,(H,25,26,27)
InChIKeyUSJHGBDFECZDLO-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.80
Rot. Bonds4

About [2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone

[2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone (PubChem CID 131658966) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is [2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
PubChem CID131658966
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name[2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC2(COCc3cnc(NCc4ccccc4)nc32)C1
InChIInChI=1S/C23H23N5O2/c29-21(18-6-9-24-10-7-18)28-11-8-23(15-28)16-30-14-19-13-26-22(27-20(19)23)25-12-17-4-2-1-3-5-17/h1-7,9-10,13H,8,11-12,14-16H2,(H,25,26,27)
InChIKeyUSJHGBDFECZDLO-UHFFFAOYSA-N
XLogP2.80
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(furan-2-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-phenylmethanone
CID 131662281
[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-benzyl-1'-(2-methylpropylsulfonyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 131654128
1-[2-(furan-2-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-2-methoxyethanone
CID 118739280
1-[(8R)-2-(cyclopropylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]ethanone
CID 97401493
1-[2-(furan-2-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-4-methylpentan-1-one
CID 131659487
2-cyclopropyl-1-(2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone
CID 118739475
1-(2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone
CID 134075887
1-(2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)propan-1-one
CID 134075883
(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
4-methyl-1-(2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)pentan-1-one
CID 131661059
(5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone
CID 155848085

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone (CID 131658966) is [2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCC2(COCc3cnc(NCc4ccccc4)nc32)C1.
What is the InChIKey of [2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
The InChIKey is USJHGBDFECZDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c29-21(18-6-9-24-10-7-18)28-11-8-23(15-28)16-30-14-19-13-26-22(27-20(19)23)25-12-17-4-2-1-3-5-17/h1-7,9-10,13H,8,11-12,14-16H2,(H,25,26,27).
What are the key properties of [2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
[2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone has a molecular weight of 401.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 131658966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).