3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one

C31H33N7O3 — CID 118131243

IUPAC3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one
SMILESCOc1cncc(-c2nn(C(C)c3oc(=O)c4ccccc4c3C3=CC(C)(C)NC(C)(C)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C31H33N7O3/c1-17(38-28-24(27(32)34-16-35-28)25(36-38)18-11-20(40-6)15-33-14-18)26-23(19-12-30(2,3)37-31(4,5)13-19)21-9-7-8-10-22(21)29(39)41-26/h7-12,14-17,37H,13H2,1-6H3,(H2,32,34,35)
InChIKeyQTCQBDTWQIJCFP-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.13
Rot. Bonds5

About 3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one

3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one (PubChem CID 118131243) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one.

Molecular Properties

Compound Name3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one
PubChem CID118131243
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Name3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one
SMILESCOc1cncc(-c2nn(C(C)c3oc(=O)c4ccccc4c3C3=CC(C)(C)NC(C)(C)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C31H33N7O3/c1-17(38-28-24(27(32)34-16-35-28)25(36-38)18-11-20(40-6)15-33-14-18)26-23(19-12-30(2,3)37-31(4,5)13-19)21-9-7-8-10-22(21)29(39)41-26/h7-12,14-17,37H,13H2,1-6H3,(H2,32,34,35)
InChIKeyQTCQBDTWQIJCFP-UHFFFAOYSA-N
XLogP5.13
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one?
The IUPAC name of 3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one (CID 118131243) is 3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one.
What is the SMILES notation for 3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one?
The canonical SMILES for 3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one is COc1cncc(-c2nn(C(C)c3oc(=O)c4ccccc4c3C3=CC(C)(C)NC(C)(C)C3)c3ncnc(N)c23)c1.
What is the InChIKey of 3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one?
The InChIKey is QTCQBDTWQIJCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-17(38-28-24(27(32)34-16-35-28)25(36-38)18-11-20(40-6)15-33-14-18)26-23(19-12-30(2,3)37-31(4,5)13-19)21-9-7-8-10-22(21)29(39)41-26/h7-12,14-17,37H,13H2,1-6H3,(H2,32,34,35).
What are the key properties of 3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one?
3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one has a molecular weight of 551.65 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one is sourced from PubChem (CID 118131243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).