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

C21H24Cl3N5O — CID 155856195

IUPAC2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride
SMILESCl.Cl.Cl.c1cncc(CN2CCC3(COCc4cnc(-c5cccnc5)nc43)C2)c1
InChIInChI=1S/C21H21N5O.3ClH/c1-3-16(9-22-6-1)12-26-8-5-21(14-26)15-27-13-18-11-24-20(25-19(18)21)17-4-2-7-23-10-17;;;/h1-4,6-7,9-11H,5,8,12-15H2;3*1H
InChIKeyPNOAJWNSCBBGDC-UHFFFAOYSA-N
MW468.82 g/mol
LogP3.87
Rot. Bonds3

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

2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride (PubChem CID 155856195) has the molecular formula C21H24Cl3N5O and a molecular weight of 468.82 g/mol. Its IUPAC name is 2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride.

Molecular Properties

Compound Name2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride
PubChem CID155856195
Molecular FormulaC21H24Cl3N5O
Molecular Weight468.82 g/mol
Exact Mass467.10
IUPAC Name2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride
SMILESCl.Cl.Cl.c1cncc(CN2CCC3(COCc4cnc(-c5cccnc5)nc43)C2)c1
InChIInChI=1S/C21H21N5O.3ClH/c1-3-16(9-22-6-1)12-26-8-5-21(14-26)15-27-13-18-11-24-20(25-19(18)21)17-4-2-7-23-10-17;;;/h1-4,6-7,9-11H,5,8,12-15H2;3*1H
InChIKeyPNOAJWNSCBBGDC-UHFFFAOYSA-N
XLogP3.87
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131662921
(8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 98778628
1'-[(4-fluorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131639160
1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131643571
N-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 131663736
1'-[(3-methoxyphenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131655121
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
N-(2-methylpropyl)-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-carboxamide
CID 131659322
1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155832043
4-methyl-2-morpholin-4-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131648726
(8S)-1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 97401526

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride?
The IUPAC name of 2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride (CID 155856195) is 2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride.
What is the SMILES notation for 2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride?
The canonical SMILES for 2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride is Cl.Cl.Cl.c1cncc(CN2CCC3(COCc4cnc(-c5cccnc5)nc43)C2)c1.
What is the InChIKey of 2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride?
The InChIKey is PNOAJWNSCBBGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.3ClH/c1-3-16(9-22-6-1)12-26-8-5-21(14-26)15-27-13-18-11-24-20(25-19(18)21)17-4-2-7-23-10-17;;;/h1-4,6-7,9-11H,5,8,12-15H2;3*1H.
What are the key properties of 2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride?
2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride has a molecular weight of 468.82 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride is sourced from PubChem (CID 155856195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).