1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine

C22H22N6O — CID 155096536

IUPAC1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine
SMILESCCn1ncc2c(N3CC[C@H](Oc4ccccc4)C3)nc(-c3cccnc3)nc21
InChIInChI=1S/C22H22N6O/c1-2-28-22-19(14-24-28)21(25-20(26-22)16-7-6-11-23-13-16)27-12-10-18(15-27)29-17-8-4-3-5-9-17/h3-9,11,13-14,18H,2,10,12,15H2,1H3/t18-/m0/s1
InChIKeyIDWRAJQXDMFLHR-SFHVURJKSA-N
MW386.46 g/mol
LogP3.57
Rot. Bonds5

About 1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine

1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine (PubChem CID 155096536) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine
PubChem CID155096536
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine
SMILESCCn1ncc2c(N3CC[C@H](Oc4ccccc4)C3)nc(-c3cccnc3)nc21
InChIInChI=1S/C22H22N6O/c1-2-28-22-19(14-24-28)21(25-20(26-22)16-7-6-11-23-13-16)27-12-10-18(15-27)29-17-8-4-3-5-9-17/h3-9,11,13-14,18H,2,10,12,15H2,1H3/t18-/m0/s1
InChIKeyIDWRAJQXDMFLHR-SFHVURJKSA-N
XLogP3.57
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-phenoxypyrrolidin-1-yl)-2-pyridin-3-ylquinazoline
CID 137470060
4-methyl-6-[(3R)-3-phenoxypyrrolidin-1-yl]-2-pyridin-3-ylpyrimidine
CID 154842652
N-ethyl-5-methyl-N-(methylideneamino)-6-[(3R)-3-phenoxypiperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-amine
CID 155096503
(2R)-4-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-phenylmorpholine
CID 95709255
6-(3-methoxyphenyl)-4-(3-phenylpyrrolidin-1-yl)-2-pyridin-3-ylquinazoline
CID 71274753
1-methyl-4-[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine
CID 95730137
1-methyl-4-[(3S)-3-propoxypiperidin-1-yl]-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidine
CID 95729184
2-pyridin-3-yl-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]quinazoline
CID 2540547
(1-methylimidazol-2-yl)-[1-(2-pyridin-3-ylquinazolin-4-yl)piperidin-4-yl]methanol
CID 133395870
6-ethyl-4-(3-methylpiperidin-1-yl)-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 91965355
ethyl 4-(2-pyridin-3-ylquinazolin-4-yl)piperazine-1-carboxylate
CID 4880874
N-phenyl-1-(2-pyridin-3-ylquinazolin-4-yl)piperidin-3-amine
CID 133363141

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine (CID 155096536) is 1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine is CCn1ncc2c(N3CC[C@H](Oc4ccccc4)C3)nc(-c3cccnc3)nc21.
What is the InChIKey of 1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine?
The InChIKey is IDWRAJQXDMFLHR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N6O/c1-2-28-22-19(14-24-28)21(25-20(26-22)16-7-6-11-23-13-16)27-12-10-18(15-27)29-17-8-4-3-5-9-17/h3-9,11,13-14,18H,2,10,12,15H2,1H3/t18-/m0/s1.
What are the key properties of 1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine?
1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine has a molecular weight of 386.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(3S)-3-phenoxypyrrolidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 155096536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).