(2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide

C22H21ClN8O3 — CID 59279548

IUPAC(2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide
SMILESCc1cnc(NC(=O)[C@H](COC2CCC2)Oc2ncnc3c2cnn3-c2ncccc2Cl)cn1
InChIInChI=1S/C22H21ClN8O3/c1-13-8-26-18(10-25-13)30-21(32)17(11-33-14-4-2-5-14)34-22-15-9-29-31(19(15)27-12-28-22)20-16(23)6-3-7-24-20/h3,6-10,12,14,17H,2,4-5,11H2,1H3,(H,26,30,32)/t17-/m0/s1
InChIKeyRQXZZPXLCKFPCI-KRWDZBQOSA-N
MW480.92 g/mol
LogP2.92
Rot. Bonds8

About (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide

(2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide (PubChem CID 59279548) has the molecular formula C22H21ClN8O3 and a molecular weight of 480.92 g/mol. Its IUPAC name is (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide
PubChem CID59279548
Molecular FormulaC22H21ClN8O3
Molecular Weight480.92 g/mol
Exact Mass480.14
IUPAC Name(2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide
SMILESCc1cnc(NC(=O)[C@H](COC2CCC2)Oc2ncnc3c2cnn3-c2ncccc2Cl)cn1
InChIInChI=1S/C22H21ClN8O3/c1-13-8-26-18(10-25-13)30-21(32)17(11-33-14-4-2-5-14)34-22-15-9-29-31(19(15)27-12-28-22)20-16(23)6-3-7-24-20/h3,6-10,12,14,17H,2,4-5,11H2,1H3,(H,26,30,32)/t17-/m0/s1
InChIKeyRQXZZPXLCKFPCI-KRWDZBQOSA-N
XLogP2.92
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide?
The IUPAC name of (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide (CID 59279548) is (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide?
The canonical SMILES for (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide is Cc1cnc(NC(=O)[C@H](COC2CCC2)Oc2ncnc3c2cnn3-c2ncccc2Cl)cn1.
What is the InChIKey of (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide?
The InChIKey is RQXZZPXLCKFPCI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClN8O3/c1-13-8-26-18(10-25-13)30-21(32)17(11-33-14-4-2-5-14)34-22-15-9-29-31(19(15)27-12-28-22)20-16(23)6-3-7-24-20/h3,6-10,12,14,17H,2,4-5,11H2,1H3,(H,26,30,32)/t17-/m0/s1.
What are the key properties of (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide?
(2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide has a molecular weight of 480.92 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-cyclobutyloxy-N-(5-methylpyrazin-2-yl)propanamide is sourced from PubChem (CID 59279548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).