(5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone

C21H28N6O3 — CID 155848085

IUPAC(5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone
SMILESCc1cc(C(=O)N2CCC3(COCc4cnc(NCC5CCOCC5)nc43)C2)n[nH]1
InChIInChI=1S/C21H28N6O3/c1-14-8-17(26-25-14)19(28)27-5-4-21(12-27)13-30-11-16-10-23-20(24-18(16)21)22-9-15-2-6-29-7-3-15/h8,10,15H,2-7,9,11-13H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyKNTWVAKKKHPSQR-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.66
Rot. Bonds4

About (5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone

(5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone (PubChem CID 155848085) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone
PubChem CID155848085
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name(5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone
SMILESCc1cc(C(=O)N2CCC3(COCc4cnc(NCC5CCOCC5)nc43)C2)n[nH]1
InChIInChI=1S/C21H28N6O3/c1-14-8-17(26-25-14)19(28)27-5-4-21(12-27)13-30-11-16-10-23-20(24-18(16)21)22-9-15-2-6-29-7-3-15/h8,10,15H,2-7,9,11-13H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyKNTWVAKKKHPSQR-UHFFFAOYSA-N
XLogP1.66
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(8R)-2-(cyclopropylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]ethanone
CID 97401493
2-(cyclopropylmethylamino)-N-propan-2-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-carboxamide
CID 134075875
N-(cyclopropylmethyl)-1'-(2-methoxyethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 134075872
[2-(benzylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
CID 131658966
[2-[(3-methylimidazol-4-yl)methylamino]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-(4-methylphenyl)methanone
CID 131662610
1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 131641129
[2-(furan-2-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-phenylmethanone
CID 131662281
N-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 131663736
(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
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
3,3-dimethyl-1-(2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)butan-1-one
CID 131653847

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone?
The IUPAC name of (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) is (5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone.
What is the SMILES notation for (5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone?
The canonical SMILES for (5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone is Cc1cc(C(=O)N2CCC3(COCc4cnc(NCC5CCOCC5)nc43)C2)n[nH]1.
What is the InChIKey of (5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone?
The InChIKey is KNTWVAKKKHPSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-14-8-17(26-25-14)19(28)27-5-4-21(12-27)13-30-11-16-10-23-20(24-18(16)21)22-9-15-2-6-29-7-3-15/h8,10,15H,2-7,9,11-13H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of (5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone?
(5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone has a molecular weight of 412.49 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-pyrazol-3-yl)-[2-(oxan-4-ylmethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone is sourced from PubChem (CID 155848085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).