(8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]

C22H21ClN4O — CID 98778628

IUPAC(8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
SMILESClc1ccc(CN2CC[C@]3(COCc4cnc(-c5cccnc5)nc43)C2)cc1
InChIInChI=1S/C22H21ClN4O/c23-19-5-3-16(4-6-19)12-27-9-7-22(14-27)15-28-13-18-11-25-21(26-20(18)22)17-2-1-8-24-10-17/h1-6,8,10-11H,7,9,12-15H2/t22-/m1/s1
InChIKeyANNRKDDJFRFZTF-JOCHJYFZSA-N
MW392.89 g/mol
LogP3.87
Rot. Bonds3

About (8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]

(8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] (PubChem CID 98778628) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is (8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine].

Molecular Properties

Compound Name(8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
PubChem CID98778628
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name(8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
SMILESClc1ccc(CN2CC[C@]3(COCc4cnc(-c5cccnc5)nc43)C2)cc1
InChIInChI=1S/C22H21ClN4O/c23-19-5-3-16(4-6-19)12-27-9-7-22(14-27)15-28-13-18-11-25-21(26-20(18)22)17-2-1-8-24-10-17/h1-6,8,10-11H,7,9,12-15H2/t22-/m1/s1
InChIKeyANNRKDDJFRFZTF-JOCHJYFZSA-N
XLogP3.87
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[(4-fluorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131639160
2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131662921
2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride
CID 155856195
1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155832043
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
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-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 131663736
N-(2-methylpropyl)-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-carboxamide
CID 131659322
(8S)-1'-methyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 97401526
N,N-dimethyl-2-[(8S)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]acetamide
CID 97401528

Frequently Asked Questions

What is the IUPAC name of (8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
The IUPAC name of (8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] (CID 98778628) is (8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine].
What is the SMILES notation for (8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
The canonical SMILES for (8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] is Clc1ccc(CN2CC[C@]3(COCc4cnc(-c5cccnc5)nc43)C2)cc1.
What is the InChIKey of (8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
The InChIKey is ANNRKDDJFRFZTF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-19-5-3-16(4-6-19)12-27-9-7-22(14-27)15-28-13-18-11-25-21(26-20(18)22)17-2-1-8-24-10-17/h1-6,8,10-11H,7,9,12-15H2/t22-/m1/s1.
What are the key properties of (8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
(8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] has a molecular weight of 392.89 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] is sourced from PubChem (CID 98778628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).