2-(1,1-difluoroprop-2-enyl)-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

C29H32F2N8O2 — CID 164628963

IUPAC2-(1,1-difluoroprop-2-enyl)-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
SMILESC=CC(F)(F)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIInChI=1S/C29H32F2N8O2/c1-4-28(41)13-12-19-6-11-23(34-24(19)28)38-25-22(26(40)39(38)29(30,31)5-2)18-32-27(35-25)33-20-7-9-21(10-8-20)37-16-14-36(3)15-17-37/h5-11,18,41H,2,4,12-17H2,1,3H3,(H,32,33,35)/t28-/m1/s1
InChIKeyAKMNSYGSPBSLNS-MUUNZHRXSA-N
MW562.63 g/mol
LogP3.75
Rot. Bonds7

About 2-(1,1-difluoroprop-2-enyl)-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-(1,1-difluoroprop-2-enyl)-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 164628963) has the molecular formula C29H32F2N8O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-(1,1-difluoroprop-2-enyl)-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-(1,1-difluoroprop-2-enyl)-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 CID164628963
Molecular FormulaC29H32F2N8O2
Molecular Weight562.63 g/mol
Exact Mass562.26
IUPAC Name2-(1,1-difluoroprop-2-enyl)-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
SMILESC=CC(F)(F)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIInChI=1S/C29H32F2N8O2/c1-4-28(41)13-12-19-6-11-23(34-24(19)28)38-25-22(26(40)39(38)29(30,31)5-2)18-32-27(35-25)33-20-7-9-21(10-8-20)37-16-14-36(3)15-17-37/h5-11,18,41H,2,4,12-17H2,1,3H3,(H,32,33,35)/t28-/m1/s1
InChIKeyAKMNSYGSPBSLNS-MUUNZHRXSA-N
XLogP3.75
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(1,1-difluoroprop-2-enyl)-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 with MolForge

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Related Compounds

MK 1775
CID 24856436
Azenosertib
CID 139467635
US11124518, Example 5
CID 137464159
1-[3-(2-Hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 24856612
Methyl 4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate
CID 129081124
US11124518, Example 6
CID 137463832
US11124518, Example 12
CID 137471929
US11124518, Example 11
CID 137471984
Wee1-IN-3
CID 137471996
US11124518, Example 16
CID 137472006
US11124518, Example 13
CID 137472013
1-[(7R)-7-cyclopropyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 139466911

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroprop-2-enyl)-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-(1,1-difluoroprop-2-enyl)-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 164628963) is 2-(1,1-difluoroprop-2-enyl)-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-(1,1-difluoroprop-2-enyl)-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-(1,1-difluoroprop-2-enyl)-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 C=CC(F)(F)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.
What is the InChIKey of 2-(1,1-difluoroprop-2-enyl)-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 AKMNSYGSPBSLNS-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H32F2N8O2/c1-4-28(41)13-12-19-6-11-23(34-24(19)28)38-25-22(26(40)39(38)29(30,31)5-2)18-32-27(35-25)33-20-7-9-21(10-8-20)37-16-14-36(3)15-17-37/h5-11,18,41H,2,4,12-17H2,1,3H3,(H,32,33,35)/t28-/m1/s1.
What are the key properties of 2-(1,1-difluoroprop-2-enyl)-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-(1,1-difluoroprop-2-enyl)-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 562.63 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroprop-2-enyl)-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 164628963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).