2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

C30H36N8O2 — CID 164609360

IUPAC2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C)CC6)cc5)ncc4c(=O)n3CC3CC3)nc21
InChIInChI=1S/C30H36N8O2/c1-3-30(40)13-12-21-6-11-25(33-26(21)30)38-27-24(28(39)37(38)19-20-4-5-20)18-31-29(34-27)32-22-7-9-23(10-8-22)36-16-14-35(2)15-17-36/h6-11,18,20,40H,3-5,12-17,19H2,1-2H3,(H,31,32,34)/t30-/m1/s1
InChIKeyWTSKUGBRXJRFAE-SSEXGKCCSA-N
MW540.67 g/mol
LogP3.43
Rot. Bonds7

About 2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 164609360) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID164609360
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C)CC6)cc5)ncc4c(=O)n3CC3CC3)nc21
InChIInChI=1S/C30H36N8O2/c1-3-30(40)13-12-21-6-11-25(33-26(21)30)38-27-24(28(39)37(38)19-20-4-5-20)18-31-29(34-27)32-22-7-9-23(10-8-22)36-16-14-35(2)15-17-36/h6-11,18,20,40H,3-5,12-17,19H2,1-2H3,(H,31,32,34)/t30-/m1/s1
InChIKeyWTSKUGBRXJRFAE-SSEXGKCCSA-N
XLogP3.43
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 164609360) is 2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C)CC6)cc5)ncc4c(=O)n3CC3CC3)nc21.
What is the InChIKey of 2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is WTSKUGBRXJRFAE-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-3-30(40)13-12-21-6-11-25(33-26(21)30)38-27-24(28(39)37(38)19-20-4-5-20)18-31-29(34-27)32-22-7-9-23(10-8-22)36-16-14-35(2)15-17-36/h6-11,18,20,40H,3-5,12-17,19H2,1-2H3,(H,31,32,34)/t30-/m1/s1.
What are the key properties of 2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 540.67 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 164609360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).